3-[(2-ethoxyphenyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 471109
• Molecular Formular: C28H33N3O5
• Molecular Mass: 491.57872
• Monoisotopic Mass: 491.24202117
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(OCC)cccc1)CC2)OC)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCn2c(CC1)c(C(=O)NCc1ccccc1OC)c(cc2=O)OC
• InChI: InChI=1S/C28H33N3O5/c1-4-36-24-12-8-6-10-21(24)19-30-14-13-22-27(25(35-3)17-26(32)31(22)16-15-30)28(33)29-18-20-9-5-7-11-23(20)34-2/h5-12,17H,4,13-16,18-19H2,1-3H3,(H,29,33)
• InChIKey: INICMINHRQLRTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-ethoxyphenyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 3-[(2-ethoxyphenyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 3-(2-ethoxybenzyl)-9-methoxy-N-(2-methoxybenzyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: 3.65
• LOG S: -4.81

JChem

• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 14.853137
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.47771418
• LogD (pH = 7.4): 1.8840575
• Log P: 2.048895
• Molar Refractivity: 141.1898 cm^3
• Polarizability: 53.43187 Å^3
• Polar Surface Area: 80.34 Å^2