3-[(3,5-dimethylphenyl)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: 430579
• Molecular Formular: C28H33N3O4
• Molecular Mass: 475.57932
• Monoisotopic Mass: 475.24710655
• SMILES: c12c(c(cc(=O)n1CCN(Cc1cc(cc(c1)C)C)CC2)OC)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccccc1OC)CCN(CC2)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C28H33N3O4/c1-19-13-20(2)15-21(14-19)18-30-10-9-23-27(25(35-4)16-26(32)31(23)12-11-30)28(33)29-17-22-7-5-6-8-24(22)34-3/h5-8,13-16H,9-12,17-18H2,1-4H3,(H,29,33)
• InChIKey: LNAVCZNSLWESAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.067931
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6232914
• LogD (pH = 7.4): 2.348325
• Log P: 2.876601
• Molar Refractivity: 140.0604 cm^3
• Polarizability: 52.599277 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: 4.2
• LOG S: -5.41
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 5