3-[2-(3,5-difluorophenyl)acetyl]-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: 320227
• 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)Cc1cc(cc(c1)F)F)CC2)C(=O)NC(c1occc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NC(c1ccco1)C)CCN(CC2)C(=O)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C25H25F2N3O5/c1-15(20-4-3-9-35-20)28-25(33)24-19-5-6-29(7-8-30(19)23(32)14-21(24)34-2)22(31)12-16-10-17(26)13-18(27)11-16/h3-4,9-11,13-15H,5-8,12H2,1-2H3,(H,28,33)
• InChIKey: UUBADXSZJIXUMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,5-difluorophenyl)acetyl]-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-(3,5-difluorophenyl)acetyl]-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-[(3,5-difluorophenyl)acetyl]-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: 12.828223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.106415
• LogD (pH = 7.4): 1.1064146
• Log P: 1.106416
• 摩尔折射率: 125.1378 cm^3
• 极化性: 46.276367 Å^3
• 极化表面积: 92.09 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: 5
• 质子供体: 1
• Log P: 3.52
• LOG S: -5.46
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 5