N-[(dimethyl-1,3-thiazol-5-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 452866
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: n1c(c(sc1C)CNC(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: Cc1nc(c(s1)CNC(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C18H24N2O2S/c1-12-16(23-13(2)20-12)11-19-17(21)15-7-5-6-14(10-15)8-9-18(3,4)22/h5-7,10,22H,8-9,11H2,1-4H3,(H,19,21)
• InChIKey: RDJBVSHAGPFYPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,3-thiazol-5-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[(dimethyl-1,3-thiazol-5-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.749644
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4791205
• LogD (pH = 7.4): 2.4807138
• Log P: 2.480734
• 摩尔折射率: 93.8993 cm^3
• 极化性: 35.641644 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: 2.65
• LOG S: -3.89
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6