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

• ChemBase编号: 383678
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: n1c(scc1CCNC(=O)c1ccc(cc1)CCC(O)(C)C)CC
• Canonical SMILES: CCc1scc(n1)CCNC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H26N2O2S/c1-4-17-21-16(13-24-17)10-12-20-18(22)15-7-5-14(6-8-15)9-11-19(2,3)23/h5-8,13,23H,4,9-12H2,1-3H3,(H,20,22)
• InChIKey: DZFJOSYMYWQHBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.979394
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.234423
• LogD (pH = 7.4): 3.235926
• Log P: 3.235945
• 摩尔折射率: 98.3278 cm^3
• 极化性: 37.562912 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 8
• 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: -3.99
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 8