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

• ChemBase编号: 320792
• 分子式: C21H24F3N3O4S
• 平均质量: 471.4931696
• 单一同位素质量: 471.14396192
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2ccc(OC(F)(F)F)cc2)C(C)C)nc(sc1)C
• Canonical SMILES: Cc1scc(n1)C(=O)N1CC(OCc2ccc(cc2)OC(F)(F)F)CN(C(=O)C1)C(C)C
• InChI: InChI=1S/C21H24F3N3O4S/c1-13(2)27-9-17(30-11-15-4-6-16(7-5-15)31-21(22,23)24)8-26(10-19(27)28)20(29)18-12-32-14(3)25-18/h4-7,12-13,17H,8-11H2,1-3H3
• InChIKey: VYMHSTVFBIIXFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.405544
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3275702
• LogD (pH = 7.4): 3.327573
• Log P: 3.3275733
• 摩尔折射率: 107.5021 cm^3
• 极化性: 42.03803 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: 4.57
• LOG S: -4.26
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5