N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 402822
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: n1c(c(sc1CC)CNC(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: CCc1nc(c(s1)CNC(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C19H26N2O2S/c1-5-17-21-13(2)16(24-17)12-20-18(22)15-8-6-7-14(11-15)9-10-19(3,4)23/h6-8,11,23H,5,9-10,12H2,1-4H3,(H,20,22)
• InChIKey: JJVUPARWXAWZSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.747921
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1800148
• LogD (pH = 7.4): 3.1812541
• Log P: 3.1812701
• 摩尔折射率: 98.5262 cm^3
• 极化性: 37.48046 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: 3.18
• LOG S: -4.44
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7