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

• ChemBase ID: 361484
• Molecular Formular: C24H24ClN3O4
• Molecular Mass: 453.91806
• Monoisotopic Mass: 453.14553394
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(Cl)ccc1)OCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(CC2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C24H24ClN3O4/c1-31-24(30)23-20-7-9-27(15-17-4-2-6-19(25)12-17)10-11-28(20)22(29)13-21(23)32-16-18-5-3-8-26-14-18/h2-6,8,12-14H,7,9-11,15-16H2,1H3
• InChIKey: LLQBTOPZJDNOPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3-chlorophenyl)methyl]-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-chlorophenyl)methyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(3-chlorobenzyl)-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): 0.75444514
• LogD (pH = 7.4): 2.1999605
• Log P: 2.3562956
• Molar Refractivity: 124.2129 cm^3
• Polarizability: 47.09232 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.23
• LOG S: -3.39
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 6