3-[(2,4-dimethoxyphenyl)methyl]-N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 333333
• 分子式: C27H33N3O6
• 平均质量: 495.56742
• 单一同位素质量: 495.23693579
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(cc(cc1)OC)OC)CC2)C(=O)N(C(c1occc1)C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(C(c1ccco1)C)C)CCN(CC2)Cc1ccc(cc1OC)OC
• InChI: InChI=1S/C27H33N3O6/c1-18(22-7-6-14-36-22)28(2)27(32)26-21-10-11-29(12-13-30(21)25(31)16-24(26)35-5)17-19-8-9-20(33-3)15-23(19)34-4/h6-9,14-16,18H,10-13,17H2,1-5H3
• InChIKey: VUKYZMCCJBLNSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,4-dimethoxyphenyl)methyl]-N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[(2,4-dimethoxyphenyl)methyl]-N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(2,4-dimethoxybenzyl)-N-[1-(2-furyl)ethyl]-9-methoxy-N-methyl-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.06188722
• LogD (pH = 7.4): 1.2926831
• Log P: 1.3925847
• 摩尔折射率: 138.1476 cm^3
• 极化性: 52.16174 Å^3
• 极化表面积: 84.69 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: 7
• 质子供体: 0
• Log P: 2.7
• LOG S: -2.6
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 5