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

• ChemBase编号: 417296
• 分子式: C26H29N3O6
• 平均质量: 479.52496
• 单一同位素质量: 479.20563566
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)c1c(OC)cccc1)CC2)C(=O)N(C(c1occc1)C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(C(c1ccco1)C)C)CCN(CC2)C(=O)c1ccccc1OC
• InChI: InChI=1S/C26H29N3O6/c1-17(20-10-7-15-35-20)27(2)26(32)24-19-11-12-28(13-14-29(19)23(30)16-22(24)34-4)25(31)18-8-5-6-9-21(18)33-3/h5-10,15-17H,11-14H2,1-4H3
• InChIKey: QPDPEDRFHCVGJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-yl)ethyl]-9-methoxy-3-(2-methoxybenzoyl)-N-methyl-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: N-[1-(furan-2-yl)ethyl]-9-methoxy-3-(2-methoxybenzoyl)-N-methyl-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-[1-(2-furyl)ethyl]-9-methoxy-3-(2-methoxybenzoyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.90684927
• LogD (pH = 7.4): 0.90685153
• Log P: 0.90685153
• 摩尔折射率: 132.0135 cm^3
• 极化性: 49.14101 Å^3
• 极化表面积: 92.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.67
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 4