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

• ChemBase编号: 411003
• 分子式: C25H26F3N3O4
• 平均质量: 489.4868496
• 单一同位素质量: 489.18754099
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(C(F)(F)F)cccc1)CC2)C(=O)NC(c1occc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NC(c1ccco1)C)CCN(CC2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C25H26F3N3O4/c1-16(20-8-5-13-35-20)29-24(33)23-19-9-10-30(11-12-31(19)22(32)14-21(23)34-2)15-17-6-3-4-7-18(17)25(26,27)28/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,29,33)
• InChIKey: CIQXUFGIUYHGLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.162336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0862713
• LogD (pH = 7.4): 2.2735097
• Log P: 2.3620996
• 摩尔折射率: 126.2982 cm^3
• 极化性: 46.35626 Å^3
• 极化表面积: 75.02 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: 3.65
• LOG S: -5.1
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 5