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

• ChemBase编号: 378639
• 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)CCc2ccncc2)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)CCc1ccncc1
• InChI: InChI=1S/C24H28F3N3O4/c1-17(2)30-14-21(33-16-19-3-6-20(7-4-19)34-24(25,26)27)13-29(15-23(30)32)22(31)8-5-18-9-11-28-12-10-18/h3-4,6-7,9-12,17,21H,5,8,13-16H2,1-2H3
• InChIKey: HJQAHKBQZSEQOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(propan-2-yl)-4-[3-(pyridin-4-yl)propanoyl]-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one
• IUPAC传统名: 1-isopropyl-4-[3-(pyridin-4-yl)propanoyl]-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one
• 别名: 1-isopropyl-4-[3-(4-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): 3.2503612
• LogD (pH = 7.4): 3.365186
• Log P: 3.366927
• 摩尔折射率: 114.7205 cm^3
• 极化性: 45.308926 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: -3.73
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7