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

• ChemBase编号: 326688
• 分子式: C23H31N3O5
• 平均质量: 429.50934
• 单一同位素质量: 429.22637111
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)C(CC)CC)CC2)C(=O)NC(c1occc1)C
• Canonical SMILES: CCC(C(=O)N1CCc2n(CC1)c(=O)cc(c2C(=O)NC(c1ccco1)C)OC)CC
• InChI: InChI=1S/C23H31N3O5/c1-5-16(6-2)23(29)25-10-9-17-21(19(30-4)14-20(27)26(17)12-11-25)22(28)24-15(3)18-8-7-13-31-18/h7-8,13-16H,5-6,9-12H2,1-4H3,(H,24,28)
• InChIKey: ZXOZGDWKOQFCPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.967561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.11933
• LogD (pH = 7.4): 1.1193306
• Log P: 1.1193317
• 摩尔折射率: 118.3865 cm^3
• 极化性: 44.60267 Å^3
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -4.16
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 4