methyl 3-(3-chlorobenzoyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 326083
• Molecular Formular: C24H22ClN3O5
• Molecular Mass: 467.90158
• Monoisotopic Mass: 467.1247985
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc(Cl)ccc1)CC2)OCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(CC2)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C24H22ClN3O5/c1-32-24(31)22-19-7-9-27(23(30)17-5-2-6-18(25)12-17)10-11-28(19)21(29)13-20(22)33-15-16-4-3-8-26-14-16/h2-6,8,12-14H,7,9-11,15H2,1H3
• InChIKey: YWQWMEMISVSXFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3-chlorobenzoyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-(3-chlorobenzoyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(3-chlorobenzoyl)-7-oxo-9-(3-pyridinylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6531534
• LogD (pH = 7.4): 1.712072
• Log P: 1.7128912
• Molar Refractivity: 124.542 cm^3
• Polarizability: 46.613274 Å^3
• Polar Surface Area: 89.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.06
• LOG S: -4.59
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 5