3-(2,5-difluorobenzoyl)-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: 478742
• 分子式: C25H25F2N3O5
• 平均质量: 485.4799064
• 单一同位素质量: 485.17622736
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)c1c(ccc(c1)F)F)CC2)C(=O)N(C(c1occc1)C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(C(c1ccco1)C)C)CCN(CC2)C(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C25H25F2N3O5/c1-15(20-5-4-12-35-20)28(2)25(33)23-19-8-9-29(10-11-30(19)22(31)14-21(23)34-3)24(32)17-13-16(26)6-7-18(17)27/h4-7,12-15H,8-11H2,1-3H3
• InChIKey: OZBBCRQZOAUKLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-difluorobenzoyl)-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-(2,5-difluorobenzoyl)-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-(2,5-difluorobenzoyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3499244
• LogD (pH = 7.4): 1.3499267
• Log P: 1.3499267
• 摩尔折射率: 125.9831 cm^3
• 极化性: 46.075603 Å^3
• 极化表面积: 83.3 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: 0
• Log P: 1.84
• LOG S: -4.33
• 极化表面积: 84.99 Å^2
• 可自由旋转的化学键: 4