4-(6-methylpyridine-2-carbonyl)-1-(propan-2-yl)-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one

• ChemBase编号: 426186
• 分子式: C23H26F3N3O4
• 平均质量: 465.4654496
• 单一同位素质量: 465.18754099
• SMILES: N1(C(=O)c2nc(ccc2)C)CC(=O)N(CC(C1)OCc1ccc(OC(F)(F)F)cc1)C(C)C
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CC(OCc2ccc(cc2)OC(F)(F)F)CN(C(=O)C1)C(C)C
• InChI: InChI=1S/C23H26F3N3O4/c1-15(2)29-12-19(32-14-17-7-9-18(10-8-17)33-23(24,25)26)11-28(13-21(29)30)22(31)20-6-4-5-16(3)27-20/h4-10,15,19H,11-14H2,1-3H3
• InChIKey: OYQGXMCATHRKMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.405563
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4593298
• LogD (pH = 7.4): 3.4594123
• Log P: 3.4594135
• 摩尔折射率: 110.2876 cm^3
• 极化性: 43.222733 Å^3
• 极化表面积: 71.97 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: 0
• Log P: 4.74
• LOG S: -4.4
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5