N-(1H-1,3-benzodiazol-2-ylmethyl)-2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-methylacetamide

• ChemBase编号: 427559
• 分子式: C20H19FN4O
• 平均质量: 350.3894632
• 单一同位素质量: 350.15428947
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N(Cc1nc2c([nH]1)cccc2)C
• Canonical SMILES: O=C(N(Cc1nc2c([nH]1)cccc2)C)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C20H19FN4O/c1-12-14(13-6-5-7-15(21)20(13)22-12)10-19(26)25(2)11-18-23-16-8-3-4-9-17(16)24-18/h3-9,22H,10-11H2,1-2H3,(H,23,24)
• InChIKey: JFUNYNVPKYWBKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-methylacetamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-methylacetamide
• 别名: N-(1H-benzimidazol-2-ylmethyl)-2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 11.469054
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6518312
• LogD (pH = 7.4): 2.7744598
• Log P: 2.7763267
• 摩尔折射率: 98.2839 cm^3
• 极化性: 39.438194 Å^3
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.83
• LOG S: -5.04
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 4