1-methyl-2-oxo-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 755813
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N(Cc1ncccc1)CCc1ccccc1
• Canonical SMILES: Cn1cccc(c1=O)C(=O)N(Cc1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C21H21N3O2/c1-23-14-7-11-19(20(23)25)21(26)24(16-18-10-5-6-13-22-18)15-12-17-8-3-2-4-9-17/h2-11,13-14H,12,15-16H2,1H3
• InChIKey: JKNHCHMWLBJKRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-methyl-2-oxo-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• 别名: 1-methyl-2-oxo-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0519235
• LogD (pH = 7.4): 2.06937
• Log P: 2.0695975
• 摩尔折射率: 101.933 cm^3
• 极化性: 38.643238 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.24
• LOG S: -1.49
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6