methyl 7-oxo-9-[3-(pyridin-3-yl)propoxy]-3-[(2,4,5-trimethylphenyl)methyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 537984
• 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(Cc1cc(c(cc1C)C)C)CC2)OCCCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CCN(CC2)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C29H35N3O4/c1-20-15-22(3)24(16-21(20)2)19-31-11-9-25-28(29(34)35-4)26(17-27(33)32(25)13-12-31)36-14-6-8-23-7-5-10-30-18-23/h5,7,10,15-18H,6,8-9,11-14,19H2,1-4H3
• InChIKey: IFRFUIAJHHQTEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-[3-(pyridin-3-yl)propoxy]-3-[(2,4,5-trimethylphenyl)methyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-9-[3-(pyridin-3-yl)propoxy]-3-[(2,4,5-trimethylphenyl)methyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-[3-(3-pyridinyl)propoxy]-3-(2,4,5-trimethylbenzyl)-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): 1.1626908
• LogD (pH = 7.4): 3.2096145
• Log P: 4.025745
• 摩尔折射率: 143.8877 cm^3
• 极化性: 54.11286 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.62
• LOG S: -5.27
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 8