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

• ChemBase编号: 405920
• 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(cc1)C(C)C)OCCCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C29H35N3O4/c1-21(2)24-10-8-23(9-11-24)20-31-14-12-25-28(29(34)35-3)26(18-27(33)32(25)16-15-31)36-17-5-7-22-6-4-13-30-19-22/h4,6,8-11,13,18-19,21H,5,7,12,14-17,20H2,1-3H3
• InChIKey: WTBKVMQLWPJHHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-{[4-(propan-2-yl)phenyl]methyl}-9-[3-(pyridin-3-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(4-isopropylphenyl)methyl]-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(4-isopropylbenzyl)-7-oxo-9-[3-(3-pyridinyl)propoxy]-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): 1.2146059
• LogD (pH = 7.4): 3.2091794
• Log P: 3.73049
• 摩尔折射率: 142.9549 cm^3
• 极化性: 54.266243 Å^3
• 极化表面积: 71.97 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: 6
• 质子供体: 0
• Log P: 4.65
• LOG S: -5.16
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 8