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

• ChemBase编号: 559521
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(nc2c(n1C)cccc2)CN(C(=O)c1ccc(cc1)CCC(O)(C)C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)CCC(O)(C)C)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H27N3O2/c1-22(2,27)14-13-16-9-11-17(12-10-16)21(26)24(3)15-20-23-18-7-5-6-8-19(18)25(20)4/h5-12,27H,13-15H2,1-4H3
• InChIKey: MNFRDOQGTNUGPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1485739
• LogD (pH = 7.4): 3.240524
• Log P: 3.241844
• 摩尔折射率: 107.9055 cm^3
• 极化性: 42.27747 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: 2.7
• LOG S: -4.17
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6