N-[(1-ethyl-1H-imidazol-5-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 329732
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(n(cnc1)CC)CNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CCn1cncc1CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C18H25N3O2/c1-4-21-13-19-11-16(21)12-20-17(22)15-7-5-6-14(10-15)8-9-18(2,3)23/h5-7,10-11,13,23H,4,8-9,12H2,1-3H3,(H,20,22)
• InChIKey: NYFXXHJCWYEAPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.870451
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3409775
• LogD (pH = 7.4): 1.784273
• Log P: 1.8170822
• 摩尔折射率: 92.3522 cm^3
• 极化性: 34.757698 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: 1.41
• LOG S: -2.7
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7