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

• ChemBase编号: 781529
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: C(=O)(N(Cc1nc(c[nH]1)C)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C18H25N3O2/c1-13-11-19-16(20-13)12-21(4)17(22)15-7-5-6-14(10-15)8-9-18(2,3)23/h5-7,10-11,23H,8-9,12H2,1-4H3,(H,19,20)
• InChIKey: ZRSFJGMAHLFSHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.981784
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1165032
• LogD (pH = 7.4): 1.7256051
• Log P: 1.7448097
• 摩尔折射率: 91.6446 cm^3
• 极化性: 34.763416 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 0.81
• LOG S: -2.19
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6