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

• ChemBase编号: 594196
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(c([nH]c(cc1=O)C)C)C(=O)NCc1cc2c(c([nH]c2cc1)C)C
• Canonical SMILES: Cc1[nH]c(C)c(c(=O)c1)C(=O)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C19H21N3O2/c1-10-7-17(23)18(13(4)21-10)19(24)20-9-14-5-6-16-15(8-14)11(2)12(3)22-16/h5-8,22H,9H2,1-4H3,(H,20,24)(H,21,23)
• InChIKey: YRJMUXWTOBXBOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.2180915
• 摩尔折射率: 97.9378 cm^3
• 极化性: 36.83959 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.791063
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.218091
• LogD (pH = 7.4): 2.2180746

Provided by Chembridge

• Log P: 1.8
• LOG S: -3.1
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 3