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

• ChemBase编号: 357231
• 分子式: C20H22F3N3O4S
• 平均质量: 457.4665896
• 单一同位素质量: 457.12831186
• SMILES: N1(C(=O)c2scnc2)CC(=O)N(CC(C1)OCc1ccc(OC(F)(F)F)cc1)C(C)C
• Canonical SMILES: O=C(c1scnc1)N1CC(OCc2ccc(cc2)OC(F)(F)F)CN(C(=O)C1)C(C)C
• InChI: InChI=1S/C20H22F3N3O4S/c1-13(2)26-9-16(8-25(10-18(26)27)19(28)17-7-24-12-31-17)29-11-14-3-5-15(6-4-14)30-20(21,22)23/h3-7,12-13,16H,8-11H2,1-2H3
• InChIKey: CFRRBVAXRHQLEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.406536
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9510932
• LogD (pH = 7.4): 2.9510975
• Log P: 2.9510975
• 摩尔折射率: 103.2175 cm^3
• 极化性: 40.30666 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: 4.07
• LOG S: -3.18
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5