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

• ChemBase编号: 451245
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: n1c(csc1C)C(NC(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: Cc1scc(n1)C(NC(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C18H24N2O2S/c1-12(16-11-23-13(2)20-16)19-17(21)15-7-5-6-14(10-15)8-9-18(3,4)22/h5-7,10-12,22H,8-9H2,1-4H3,(H,19,21)
• InChIKey: SQSTTWRISFPLAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.794019
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8663046
• LogD (pH = 7.4): 2.8671498
• Log P: 2.8671608
• 摩尔折射率: 93.4954 cm^3
• 极化性: 35.72256 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: 2.53
• LOG S: -3.79
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6