CID 45166043
PubChem CID
45166043
Structure
Molecular Formula
Status
Non-live
Molecular Weight
466.6 g/mol
Dates
- Create:2010-04-27
Chemical Structure Depiction
N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
InChI=1S/C25H26N2O5S/c1-29-20-9-5-3-7-18(20)21-15-27(14-17-6-2-4-8-19(17)32-21)11-10-26-25(28)24-23-22(16-33-24)30-12-13-31-23/h2-9,16,21H,10-15H2,1H3,(H,26,28)
NCMBNBJLCACADS-UHFFFAOYSA-N
COC1=CC=CC=C1C2CN(CC3=CC=CC=C3O2)CCNC(=O)C4=C5C(=CS4)OCCO5
C25H26N2O5S
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
466.6 g/mol
Property Name
XLogP3-AA
Property Value
3.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
466.15624311 g/mol
Property Name
Monoisotopic Mass
Property Value
466.15624311 g/mol
Property Name
Topological Polar Surface Area
Property Value
97.5 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
654
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes
Old substance
CONTENTS