2-(dimethyl-1,3-thiazol-5-yl)-N-[3-(4-hydroxyphenyl)propyl]acetamide

• ChemBase编号: 712685
• 分子式: C16H20N2O2S
• 平均质量: 304.4072
• 单一同位素质量: 304.12454889
• SMILES: c1(sc(nc1C)C)CC(=O)NCCCc1ccc(cc1)O
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCCCc1ccc(cc1)O
• InChI: InChI=1S/C16H20N2O2S/c1-11-15(21-12(2)18-11)10-16(20)17-9-3-4-13-5-7-14(19)8-6-13/h5-8,19H,3-4,9-10H2,1-2H3,(H,17,20)
• InChIKey: LHCHSWBGWSSUAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.5056095
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2256093
• LogD (pH = 7.4): 2.224136
• Log P: 2.2275324
• 摩尔折射率: 84.0587 cm^3
• 极化性: 32.24111 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: 1.77
• LOG S: -2.35
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6