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

• ChemBase编号: 355340
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: c12c(c(cc(=O)n1CCN(CC(c1ccccc1)C)CC2)OC)C(=O)NCCC(C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCC(C)C)CCN(CC2)CC(c1ccccc1)C
• InChI: InChI=1S/C25H35N3O3/c1-18(2)10-12-26-25(30)24-21-11-13-27(17-19(3)20-8-6-5-7-9-20)14-15-28(21)23(29)16-22(24)31-4/h5-9,16,18-19H,10-15,17H2,1-4H3,(H,26,30)
• InChIKey: YDGGPRFPKYRGRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-(3-methylbutyl)-7-oxo-3-(2-phenylpropyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-(3-methylbutyl)-7-oxo-3-(2-phenylpropyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-(3-methylbutyl)-7-oxo-3-(2-phenylpropyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 15.533112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0847993
• LogD (pH = 7.4): 1.6893257
• Log P: 2.5475085
• 摩尔折射率: 126.551 cm^3
• 极化性: 47.936493 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.75
• LOG S: -5.0
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 6