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

• ChemBase编号: 411613
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: n1c(csc1CC)CNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CCc1scc(n1)CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C18H24N2O2S/c1-4-16-20-15(12-23-16)11-19-17(21)14-7-5-6-13(10-14)8-9-18(2,3)22/h5-7,10,12,22H,4,8-9,11H2,1-3H3,(H,19,21)
• InChIKey: MMVYTGQPQZQVFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.71905
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9981596
• LogD (pH = 7.4): 2.9989226
• Log P: 2.9989324
• 摩尔折射率: 93.6284 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: 2.72
• LOG S: -3.95
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7