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

• ChemBase编号: 608790
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1cn(cc1)CCNC(=O)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCCn1cncc1
• InChI: InChI=1S/C17H23N3O2/c1-17(2,22)8-7-14-3-5-15(6-4-14)16(21)19-10-12-20-11-9-18-13-20/h3-6,9,11,13,22H,7-8,10,12H2,1-2H3,(H,19,21)
• InChIKey: GUPRUWYVDYTARH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.969262
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.085798
• LogD (pH = 7.4): 1.5501347
• Log P: 1.6175209
• 摩尔折射率: 87.2025 cm^3
• 极化性: 33.000107 Å^3
• 极化表面积: 67.15 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: 1.1
• LOG S: -2.34
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7