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

• ChemBase编号: 489760
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: n1c(csc1)CCNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCCc1cscn1
• InChI: InChI=1S/C17H22N2O2S/c1-17(2,21)8-6-13-4-3-5-14(10-13)16(20)18-9-7-15-11-22-12-19-15/h3-5,10-12,21H,6-9H2,1-2H3,(H,18,20)
• InChIKey: ROPYTJKSADDJOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885498
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4120553
• LogD (pH = 7.4): 2.4123409
• Log P: 2.4123445
• 摩尔折射率: 89.2602 cm^3
• 极化性: 33.966114 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: 1.45
• LOG S: -2.76
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7