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

• ChemBase编号: 434094
• 分子式: C23H21N3O2
• 平均质量: 371.43174
• 单一同位素质量: 371.16337693
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: CN(C(=O)c1ccc([nH]c1=O)c1ccccc1)CCn1ccc2c1cccc2
• InChI: InChI=1S/C23H21N3O2/c1-25(15-16-26-14-13-18-9-5-6-10-21(18)26)23(28)19-11-12-20(24-22(19)27)17-7-3-2-4-8-17/h2-14H,15-16H2,1H3,(H,24,27)
• InChIKey: OAZGTARCIMFHLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-N-methyl-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-oxo-6-phenyl-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.01
• LOG S: -4.48
• 极化表面积: 58.1 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2

JChem

• LogD (pH = 5.5): 2.6665683
• LogD (pH = 7.4): 2.6658273
• Log P: 2.666578
• 摩尔折射率: 111.4905 cm^3
• 极化性: 43.00732 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.109222
• 质子受体: 2
• 质子供体: 1