N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase编号: 583749
• 分子式: C24H23N3O2
• 平均质量: 385.45832
• 单一同位素质量: 385.17902699
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)Cn1c(=O)cccc1)C)c1ccccc1
• Canonical SMILES: Cc1cc(CNC(=O)Cn2ccccc2=O)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C24H23N3O2/c1-16-12-19(14-25-21(28)15-27-11-7-6-10-22(27)29)24-20(13-16)17(2)23(26-24)18-8-4-3-5-9-18/h3-13,26H,14-15H2,1-2H3,(H,25,28)
• InChIKey: SJAZUJQHOLKJGY-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]-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(2-oxopyridin-1-yl)acetamide
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(2-oxopyridin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.422509
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5525591
• LogD (pH = 7.4): 3.5525591
• Log P: 3.5525591
• 摩尔折射率: 116.5407 cm^3
• 极化性: 46.005802 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.35
• LOG S: -4.87
• 极化表面积: 66.89 Å^2
• 可自由旋转的化学键: 5