2-(2-chlorophenyl)-2-hydroxy-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide

• ChemBase编号: 339886
• 分子式: C15H17ClN2O2S
• 平均质量: 324.82568
• 单一同位素质量: 324.06992647
• SMILES: c1(C(C(=O)NCCCc2c(ncs2)C)O)c(Cl)cccc1
• Canonical SMILES: O=C(C(c1ccccc1Cl)O)NCCCc1scnc1C
• InChI: InChI=1S/C15H17ClN2O2S/c1-10-13(21-9-18-10)7-4-8-17-15(20)14(19)11-5-2-3-6-12(11)16/h2-3,5-6,9,14,19H,4,7-8H2,1H3,(H,17,20)
• InChIKey: VVUZFSHXYLGLPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.23917
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.296583
• LogD (pH = 7.4): 2.2969086
• Log P: 2.296919
• 摩尔折射率: 83.9341 cm^3
• 极化性: 32.40343 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.52
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6