4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1-(propan-2-yl)-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one

• ChemBase编号: 634988
• 分子式: C20H23F3N4O5
• 平均质量: 456.4156296
• 单一同位素质量: 456.16205452
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2ccc(OC(F)(F)F)cc2)C(C)C)nonc1C
• Canonical SMILES: CC(N1CC(OCc2ccc(cc2)OC(F)(F)F)CN(CC1=O)C(=O)c1nonc1C)C
• InChI: InChI=1S/C20H23F3N4O5/c1-12(2)27-9-16(30-11-14-4-6-15(7-5-14)31-20(21,22)23)8-26(10-17(27)28)19(29)18-13(3)24-32-25-18/h4-7,12,16H,8-11H2,1-3H3
• InChIKey: BZTUQMKHYIXAJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1-(propan-2-yl)-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one
• IUPAC传统名: 1-isopropyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one
• 别名: 1-isopropyl-4-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-6-{[4-(trifluoromethoxy)benzyl]oxy}-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.405468
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2659311
• LogD (pH = 7.4): 2.2659311
• Log P: 2.2659311
• 摩尔折射率: 102.8151 cm^3
• 极化性: 39.49144 Å^3
• 极化表面积: 98.0 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: 7
• 质子供体: 0
• Log P: 4.6
• LOG S: -2.75
• 极化表面积: 98.0 Å^2
• 可自由旋转的化学键: 5