N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-5-fluoro-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 582458
• 分子式: C19H17FN4O
• 平均质量: 336.3628832
• 单一同位素质量: 336.1386394
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)C(=O)NC(c1nc2c([nH]1)cccc2)C
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)C(=O)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H17FN4O/c1-11(18-22-14-5-3-4-6-15(14)23-18)21-19(25)17-10-12-9-13(20)7-8-16(12)24(17)2/h3-11H,1-2H3,(H,21,25)(H,22,23)
• InChIKey: HNJWOVGEEMKQPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-5-fluoro-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-5-fluoro-1-methylindole-2-carboxamide
• 别名: N-[1-(1H-benzimidazol-2-yl)ethyl]-5-fluoro-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.402299
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.975816
• LogD (pH = 7.4): 3.0837443
• Log P: 3.0853653
• 摩尔折射率: 93.4542 cm^3
• 极化性: 37.37552 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.69
• LOG S: -5.06
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 3