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

• ChemBase编号: 695961
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)CCC(O)(C)C)Cc1nccn1C
• InChI: InChI=1S/C18H25N3O2/c1-18(2,23)9-8-14-6-5-7-15(12-14)17(22)21(4)13-16-19-10-11-20(16)3/h5-7,10-12,23H,8-9,13H2,1-4H3
• InChIKey: VCQNPIKQUGVHCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2883917
• LogD (pH = 7.4): 1.8194447
• Log P: 1.8371156
• 摩尔折射率: 91.9498 cm^3
• 极化性: 34.758537 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.0
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6