2-(4-chlorophenyl)-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-hydroxyacetamide

• ChemBase编号: 438380
• 分子式: C15H17ClN2O2S
• 平均质量: 324.82568
• 单一同位素质量: 324.06992647
• SMILES: n1c(c(sc1C)CNC(=O)C(c1ccc(cc1)Cl)O)CC
• Canonical SMILES: CCc1nc(sc1CNC(=O)C(c1ccc(cc1)Cl)O)C
• InChI: InChI=1S/C15H17ClN2O2S/c1-3-12-13(21-9(2)18-12)8-17-15(20)14(19)10-4-6-11(16)7-5-10/h4-7,14,19H,3,8H2,1-2H3,(H,17,20)
• InChIKey: HUCRRMDCADVDEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-hydroxyacetamide
• IUPAC传统名: 2-(4-chlorophenyl)-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-hydroxyacetamide
• 别名: 2-(4-chlorophenyl)-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 12.125015
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3859231
• LogD (pH = 7.4): 2.387265
• Log P: 2.3872898
• 摩尔折射率: 83.4917 cm^3
• 极化性: 32.317436 Å^3
• 极化表面积: 62.22 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: 2
• Log P: 2.82
• LOG S: -3.98
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5