N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-3-fluoropyridine-4-carboxamide

• ChemBase编号: 413760
• 分子式: C23H20FN3O
• 平均质量: 373.4228032
• 单一同位素质量: 373.1590405
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)c1c(F)cncc1)C)c1ccccc1
• Canonical SMILES: Cc1cc(CNC(=O)c2ccncc2F)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C23H20FN3O/c1-14-10-17(12-26-23(28)18-8-9-25-13-20(18)24)22-19(11-14)15(2)21(27-22)16-6-4-3-5-7-16/h3-11,13,27H,12H2,1-2H3,(H,26,28)
• InChIKey: VOQPIUYOGNHFRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-3-fluoropyridine-4-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-3-fluoropyridine-4-carboxamide
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-3-fluoroisonicotinamide

理论计算性质

JChem

• Acid pKa: 12.447885
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.389865
• LogD (pH = 7.4): 4.389892
• Log P: 4.389896
• 摩尔折射率: 108.8878 cm^3
• 极化性: 43.043846 Å^3
• 极化表面积: 57.78 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: 4.06
• LOG S: -5.39
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4