3-(2,6-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: 459465
• 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(F)cccc1F)CC2)C(=O)N(C(c1occc1)C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(C(c1ccco1)C)C)CCN(CC2)C(=O)c1c(F)cccc1F
• InChI: InChI=1S/C25H25F2N3O5/c1-15(19-8-5-13-35-19)28(2)24(32)23-18-9-10-29(11-12-30(18)21(31)14-20(23)34-3)25(33)22-16(26)6-4-7-17(22)27/h4-8,13-15H,9-12H2,1-3H3
• InChIKey: ZZASYHQSYVOKQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-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-(2,6-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-(2,6-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: 46.076603 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: -4.36
• 极化表面积: 84.99 Å^2
• 可自由旋转的化学键: 4