1-(propan-2-yl)-4-[3-(pyridin-2-yl)propanoyl]-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one

• ChemBase编号: 339463
• 分子式: C24H28F3N3O4
• 平均质量: 479.4920296
• 单一同位素质量: 479.20319105
• SMILES: N1(C(=O)CN(C(=O)CCc2ncccc2)CC(C1)OCc1ccc(OC(F)(F)F)cc1)C(C)C
• Canonical SMILES: O=C(N1CC(OCc2ccc(cc2)OC(F)(F)F)CN(C(=O)C1)C(C)C)CCc1ccccn1
• InChI: InChI=1S/C24H28F3N3O4/c1-17(2)30-14-21(33-16-18-6-9-20(10-7-18)34-24(25,26)27)13-29(15-23(30)32)22(31)11-8-19-5-3-4-12-28-19/h3-7,9-10,12,17,21H,8,11,13-16H2,1-2H3
• InChIKey: HZSHHVVECOOYIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.420387
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1946836
• LogD (pH = 7.4): 3.2402277
• Log P: 3.240843
• 摩尔折射率: 114.2967 cm^3
• 极化性: 45.309517 Å^3
• 极化表面积: 71.97 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: 0
• Log P: 4.55
• LOG S: -4.05
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7