N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 369366
• 分子式: C23H20FN3O2
• 平均质量: 389.4222032
• 单一同位素质量: 389.15395512
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)c1c(=O)cc([nH]c1)C)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(c1c[nH]c(cc1=O)C)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C23H20FN3O2/c1-13-9-21(28)18(12-25-13)23(29)26-11-15-7-8-20-17(10-15)14(2)22(27-20)16-5-3-4-6-19(16)24/h3-10,12,27H,11H2,1-2H3,(H,25,28)(H,26,29)
• InChIKey: DVVUINYYSJBKCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-6-methyl-4-oxo-1H-pyridine-3-carboxamide
• 别名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.130245
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.5263855
• LogD (pH = 7.4): 3.5263782
• Log P: 3.5263858
• 摩尔折射率: 112.1991 cm^3
• 极化性: 43.83101 Å^3
• 极化表面积: 73.99 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: 3
• Log P: 3.17
• LOG S: -4.75
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 4