methyl 3-{[4-(dimethylamino)phenyl]methyl}-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 424024
• 分子式: C29H35N3O4
• 平均质量: 489.6059
• 单一同位素质量: 489.26275662
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(N(C)C)cc1)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C29H35N3O4/c1-30(2)24-13-11-23(12-14-24)21-31-16-15-25-28(29(34)35-3)26(20-27(33)32(25)18-17-31)36-19-7-10-22-8-5-4-6-9-22/h4-6,8-9,11-14,20H,7,10,15-19,21H2,1-3H3
• InChIKey: RJAXJIIUFRNXSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[4-(dimethylamino)phenyl]methyl}-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-{[4-(dimethylamino)phenyl]methyl}-7-oxo-9-(3-phenylpropoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[4-(dimethylamino)benzyl]-7-oxo-9-(3-phenylpropoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5146035
• LogD (pH = 7.4): 3.2635987
• Log P: 3.811197
• 摩尔折射率: 145.3496 cm^3
• 极化性: 54.542515 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.88
• LOG S: -5.42
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 8