N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 487661
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: c1(C(=O)N(Cc2nc3c([nH]2)cc(cc3)F)C)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C)C
• InChI: InChI=1S/C17H19FN4O2/c1-10(2)6-12-8-15(24-21-12)17(23)22(3)9-16-19-13-5-4-11(18)7-14(13)20-16/h4-5,7-8,10H,6,9H2,1-3H3,(H,19,20)
• InChIKey: OLJJFVGQGCKISX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-isobutyl-N-methylisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.068968
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1961687
• LogD (pH = 7.4): 2.3435163
• Log P: 2.3458781
• 摩尔折射率: 87.6838 cm^3
• 极化性: 33.713413 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.88
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5