6-fluoro-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)-1H-1,3-benzodiazole-2-carboxamide

• ChemBase编号: 533333
• 分子式: C21H20FN3O
• 平均质量: 349.4014032
• 单一同位素质量: 349.1590405
• SMILES: c1(nc2c([nH]1)cc(cc2)F)C(=O)N(CC(C)C)CC#Cc1ccccc1
• Canonical SMILES: CC(CN(C(=O)c1nc2c([nH]1)cc(cc2)F)CC#Cc1ccccc1)C
• InChI: InChI=1S/C21H20FN3O/c1-15(2)14-25(12-6-9-16-7-4-3-5-8-16)21(26)20-23-18-11-10-17(22)13-19(18)24-20/h3-5,7-8,10-11,13,15H,12,14H2,1-2H3,(H,23,24)
• InChIKey: FCORQLHZNFXKCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)-1H-1,3-benzodiazole-2-carboxamide
• IUPAC传统名: 5-fluoro-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)-3H-1,3-benzodiazole-2-carboxamide
• 别名: 6-fluoro-N-isobutyl-N-(3-phenylprop-2-yn-1-yl)-1H-benzimidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.373678
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5196395
• LogD (pH = 7.4): 4.4821258
• Log P: 4.5203633
• 摩尔折射率: 97.5226 cm^3
• 极化性: 38.51819 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.81
• LOG S: -5.0
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6