3-(3-hydroxy-3-methylbutyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzamide

• ChemBase编号: 438204
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: n1c(scc1C)CCNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: Cc1csc(n1)CCNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C18H24N2O2S/c1-13-12-23-16(20-13)8-10-19-17(21)15-6-4-5-14(11-15)7-9-18(2,3)22/h4-6,11-12,22H,7-10H2,1-3H3,(H,19,21)
• InChIKey: PNOWRTDKPBJIDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.885217
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5351186
• LogD (pH = 7.4): 2.5354056
• Log P: 2.5354092
• 摩尔折射率: 93.7009 cm^3
• 极化性: 35.72294 Å^3
• 极化表面积: 62.22 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: 3
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.08
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7