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

• ChemBase ID: 366903
• Molecular Formular: C27H31N3O4
• Molecular Mass: 461.55274
• Monoisotopic Mass: 461.23145649
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(cc1)C)OC)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccccc1OC)CCN(CC2)Cc1ccc(cc1)C
• InChI: InChI=1S/C27H31N3O4/c1-19-8-10-20(11-9-19)18-29-13-12-22-26(24(34-3)16-25(31)30(22)15-14-29)27(32)28-17-21-6-4-5-7-23(21)33-2/h4-11,16H,12-15,17-18H2,1-3H3,(H,28,32)
• InChIKey: WCMZUDXCBQEUCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0619955
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3132252
• LogD (pH = 7.4): 1.9740144
• Log P: 2.3631794
• Molar Refractivity: 135.0192 cm^3
• Polarizability: 50.834908 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.7
• LOG S: -4.79
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 5