N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

• ChemBase编号: 570612
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(C(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C21H24FN3O2/c1-21(2,27)10-9-14-5-4-6-15(11-14)20(26)25(3)13-19-23-17-8-7-16(22)12-18(17)24-19/h4-8,11-12,27H,9-10,13H2,1-3H3,(H,23,24)
• InChIKey: CUVVAEJHXHZJRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• IUPAC传统名: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• 别名: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 11.068975
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0111532
• LogD (pH = 7.4): 3.1585078
• Log P: 3.1608698
• 摩尔折射率: 103.2252 cm^3
• 极化性: 40.14858 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: 2.38
• LOG S: -3.93
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6