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

• ChemBase编号: 726562
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: n1c(c(sc1)CCNC(=O)c1ccc(cc1)CCC(O)(C)C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCCc1scnc1C
• InChI: InChI=1S/C18H24N2O2S/c1-13-16(23-12-20-13)9-11-19-17(21)15-6-4-14(5-7-15)8-10-18(2,3)22/h4-7,12,22H,8-11H2,1-3H3,(H,19,21)
• InChIKey: CDMUOXHJRBSJLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.97962
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6460025
• LogD (pH = 7.4): 2.6463265
• Log P: 2.6463306
• 摩尔折射率: 94.324 cm^3
• 极化性: 35.72246 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: 1.91
• LOG S: -3.25
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7