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

• ChemBase编号: 757143
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: n1c(csc1C)CNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: Cc1scc(n1)CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C17H22N2O2S/c1-12-19-15(11-22-12)10-18-16(20)14-6-4-5-13(9-14)7-8-17(2,3)21/h4-6,9,11,21H,7-8,10H2,1-3H3,(H,18,20)
• InChIKey: LDFGZZLQUIQVIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7198105
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2974024
• LogD (pH = 7.4): 2.298384
• Log P: 2.2983966
• 摩尔折射率: 89.0015 cm^3
• 极化性: 33.88462 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: 2.19
• LOG S: -3.39
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6