4-oxo-4-[3-oxo-4-(propan-2-yl)-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-1-yl]butanamide

• ChemBase编号: 354418
• 分子式: C20H26F3N3O5
• 平均质量: 445.4327496
• 单一同位素质量: 445.18245561
• SMILES: N1(C(=O)CN(C(=O)CCC(=O)N)CC(C1)OCc1ccc(OC(F)(F)F)cc1)C(C)C
• Canonical SMILES: NC(=O)CCC(=O)N1CC(OCc2ccc(cc2)OC(F)(F)F)CN(C(=O)C1)C(C)C
• InChI: InChI=1S/C20H26F3N3O5/c1-13(2)26-10-16(9-25(11-19(26)29)18(28)8-7-17(24)27)30-12-14-3-5-15(6-4-14)31-20(21,22)23/h3-6,13,16H,7-12H2,1-2H3,(H2,24,27)
• InChIKey: CVWYSMJIFBLUGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-4-[3-oxo-4-(propan-2-yl)-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-1-yl]butanamide
• IUPAC传统名: 4-(4-isopropyl-3-oxo-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-1-yl)-4-oxobutanamide
• 别名: 4-(4-isopropyl-3-oxo-6-{[4-(trifluoromethoxy)benzyl]oxy}-1,4-diazepan-1-yl)-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.869426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.323611
• LogD (pH = 7.4): 1.323611
• Log P: 1.323611
• 摩尔折射率: 100.27 cm^3
• 极化性: 39.841362 Å^3
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.6
• LOG S: -2.05
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 7