3-(2-chloro-4-fluorobenzoyl)-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: 343700
• 分子式: C24H23ClFN3O5
• 平均质量: 487.9079232
• 单一同位素质量: 487.13102675
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)c1c(cc(cc1)F)Cl)CC2)C(=O)NC(c1occc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NC(c1ccco1)C)CCN(CC2)C(=O)c1ccc(cc1Cl)F
• InChI: InChI=1S/C24H23ClFN3O5/c1-14(19-4-3-11-34-19)27-23(31)22-18-7-8-28(9-10-29(18)21(30)13-20(22)33-2)24(32)16-6-5-15(26)12-17(16)25/h3-6,11-14H,7-10H2,1-2H3,(H,27,31)
• InChIKey: ITPGYGARDQSRIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chloro-4-fluorobenzoyl)-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-chloro-4-fluorobenzoyl)-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-chloro-4-fluorobenzoyl)-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: 12.171644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5875922
• LogD (pH = 7.4): 1.5875869
• Log P: 1.5875933
• 摩尔折射率: 125.6748 cm^3
• 极化性: 46.443645 Å^3
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -5.87
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 4