2-(4-chlorophenyl)-2-hydroxy-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 585378
• 分子式: C16H19ClN2O2S
• 平均质量: 338.85226
• 单一同位素质量: 338.08557654
• SMILES: n1c(scc1CN(C(=O)C(c1ccc(cc1)Cl)O)C)C(C)C
• Canonical SMILES: Clc1ccc(cc1)C(C(=O)N(Cc1csc(n1)C(C)C)C)O
• InChI: InChI=1S/C16H19ClN2O2S/c1-10(2)15-18-13(9-22-15)8-19(3)16(21)14(20)11-4-6-12(17)7-5-11/h4-7,9-10,14,20H,8H2,1-3H3
• InChIKey: URRUOJAVHBRMML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-2-hydroxy-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(4-chlorophenyl)-2-hydroxy-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylacetamide
• 别名: 2-(4-chlorophenyl)-2-hydroxy-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.410742
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.97102
• LogD (pH = 7.4): 2.9716027
• Log P: 2.9716146
• 摩尔折射率: 88.0651 cm^3
• 极化性: 34.229088 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.93
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5