N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 499983
• 分子式: C23H21N3O2
• 平均质量: 371.43174
• 单一同位素质量: 371.16337693
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)c1c[nH]c(=O)cc1)C)c1ccccc1
• Canonical SMILES: Cc1cc(CNC(=O)c2ccc(=O)[nH]c2)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C23H21N3O2/c1-14-10-18(13-25-23(28)17-8-9-20(27)24-12-17)22-19(11-14)15(2)21(26-22)16-6-4-3-5-7-16/h3-12,26H,13H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: ZQUSUBQYHGGGQT-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]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.588015
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.2859502
• LogD (pH = 7.4): 3.2857041
• Log P: 3.2859535
• 摩尔折射率: 111.5586 cm^3
• 极化性: 44.15902 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: 2.9
• LOG S: -4.38
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 4