4-(3-hydroxy-3-methylbutyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)benzamide

• ChemBase编号: 409769
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: C(=O)(N(Cc1nccs1)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)CCC(O)(C)C)Cc1nccs1
• InChI: InChI=1S/C17H22N2O2S/c1-17(2,21)9-8-13-4-6-14(7-5-13)16(20)19(3)12-15-18-10-11-22-15/h4-7,10-11,21H,8-9,12H2,1-3H3
• InChIKey: AUEXDIGAPYEPDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3905087
• LogD (pH = 7.4): 2.3906999
• Log P: 2.3907025
• 摩尔折射率: 89.3067 cm^3
• 极化性: 33.967422 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 1.82
• LOG S: -3.08
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6