4-(3-hydroxy-3-methylbutyl)-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]benzamide

• ChemBase编号: 557997
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1c([nH]cc1C)CCNC(=O)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: Cc1c[nH]c(n1)CCNC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H25N3O2/c1-13-12-20-16(21-13)9-11-19-17(22)15-6-4-14(5-7-15)8-10-18(2,3)23/h4-7,12,23H,8-11H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: XWRLMZGYIGKPPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.246811
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.901796
• LogD (pH = 7.4): 1.7186965
• Log P: 1.7581464
• 摩尔折射率: 91.4473 cm^3
• 极化性: 34.764744 Å^3
• 极化表面积: 78.01 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: 3
• Log P: 1.4
• LOG S: -2.7
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 7