645017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 6 6 7 8 8 8 10 10 10 11 12 12 13 13 14 14 15 15 16 17 18 19 19 19 20 21 21 22 22 23 24 24 25 7 9 20 6 9 13 20 36 23 25 7 11 12 9 14 15 11 16 19 26 16 27 17 18 17 28 18 29 30 31 32 33 34 35 21 22 23 24 37 38 25 39 40 1 1 2 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 5.5443 10.1279 5.5443 10.1279 13.1279 4.5981 4.5981 7.1279 6.1279 2.866 3.732 3.732 9.1279 7.6279 7.6279 2.866 8.6279 8.6279 2 10.6279 11.6279 12.1279 12.1279 13.1279 13.6279 3.732 3.732 7.3179 7.3179 2.3291 8.9379 8.9379 2.31 1.4631 1.69 10.4379 11.8179 11.8179 13.4379 14.2479 -0.4387 -1.366 1.1708 0.366 0.366 0.866 -0.134 0.366 0.366 0.866 1.366 -0.634 0.366 -0.5 1.232 -0.134 -0.5 1.232 1.366 -0.5 -0.5 -1.366 0.366 -1.366 -0.5 1.986 -1.254 -1.0369 1.769 -0.444 -1.0369 1.769 1.903 1.676 0.8291 0.903 -1.903 0.903 -1.903 -0.5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 5 5 6 6 7 8 8 10 10 12 13 13 14 15 21 21 22 24 7 9 6 9 23 25 7 11 12 14 15 11 16 16 17 18 17 18 22 23 24 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 464 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B30000000000000000000000000000001600000003C608000000000005801FC00001E00100000000C0CC19E043EC6B2C81440A803B57754048288203F622008D821BF6CD80E26FAC4F5BB8F39A8E4D411D8E9C798D9239E28000040000010005000008000002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]nicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H15N3O2/c1-13-4-9-18-17(11-13)23-20(25-18)14-5-7-16(8-6-14)22-19(24)15-3-2-10-21-12-15/h2-12H,1H3,(H,22,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KPHDVFMQPVPPDN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.116426730 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H15N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)NC(=O)C4=CN=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)NC(=O)C4=CN=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 68 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.116426730 25 0 0 0 0 0 0 0 1 -1