methyl 9-[3-(dimethylamino)propoxy]-3-[3-(4-methoxyphenyl)propanoyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 330620
• 分子式: C26H35N3O6
• 平均质量: 485.5726
• 单一同位素质量: 485.25258586
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCc1ccc(cc1)OC)CC2)OCCCN(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCN(C)C)cc(=O)n2c1CCN(CC2)C(=O)CCc1ccc(cc1)OC
• InChI: InChI=1S/C26H35N3O6/c1-27(2)13-5-17-35-22-18-24(31)29-16-15-28(14-12-21(29)25(22)26(32)34-4)23(30)11-8-19-6-9-20(33-3)10-7-19/h6-7,9-10,18H,5,8,11-17H2,1-4H3
• InChIKey: GNPZQWMWQKXXPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[3-(dimethylamino)propoxy]-3-[3-(4-methoxyphenyl)propanoyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-[3-(dimethylamino)propoxy]-3-[3-(4-methoxyphenyl)propanoyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[3-(dimethylamino)propoxy]-3-[3-(4-methoxyphenyl)propanoyl]-7-oxo-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.423234
• LogD (pH = 7.4): -1.0974623
• Log P: 0.94771296
• 摩尔折射率: 135.2816 cm^3
• 极化性: 51.32301 Å^3
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.76
• LOG S: -2.72
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 8