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

• ChemBase编号: 434713
• 分子式: C22H18FN3O2
• 平均质量: 375.3956232
• 单一同位素质量: 375.13830505
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)c1c[nH]c(=O)cc1)cc2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1[nH]c2c(c1C)cc(cc2)CNC(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C22H18FN3O2/c1-13-18-10-14(11-25-22(28)16-5-9-20(27)24-12-16)2-8-19(18)26-21(13)15-3-6-17(23)7-4-15/h2-10,12,26H,11H2,1H3,(H,24,27)(H,25,28)
• InChIKey: XDJWXJYMJALQID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.588012
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.9152305
• LogD (pH = 7.4): 2.9149847
• Log P: 2.915234
• 摩尔折射率: 106.7338 cm^3
• 极化性: 41.9777 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: 2.37
• LOG S: -3.96
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 4