3-(3-hydroxy-3-methylbutyl)-N-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}benzamide

• ChemBase编号: 666068
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: n1(c(ncc1)CNC(=O)c1cc(CCC(O)(C)C)ccc1)C(C)C
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1nccn1C(C)C
• InChI: InChI=1S/C19H27N3O2/c1-14(2)22-11-10-20-17(22)13-21-18(23)16-7-5-6-15(12-16)8-9-19(3,4)24/h5-7,10-12,14,24H,8-9,13H2,1-4H3,(H,21,23)
• InChIKey: WBAKMUVUWMOHBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[(1-isopropylimidazol-2-yl)methyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[(1-isopropyl-1H-imidazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.820477
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8638561
• LogD (pH = 7.4): 2.3709197
• Log P: 2.3868225
• 摩尔折射率: 96.2205 cm^3
• 极化性: 36.599224 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: 1.89
• LOG S: -3.22
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7