N-[2-(azepan-1-yl)-2-phenylethyl]-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 540687
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c(=O)n(ccc1)C)C(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: O=C(c1cccn(c1=O)C)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C21H27N3O2/c1-23-13-9-12-18(21(23)26)20(25)22-16-19(17-10-5-4-6-11-17)24-14-7-2-3-8-15-24/h4-6,9-13,19H,2-3,7-8,14-16H2,1H3,(H,22,25)
• InChIKey: OAQDSDSVXOXEBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)-2-phenylethyl]-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)-2-phenylethyl]-1-methyl-2-oxopyridine-3-carboxamide
• 别名: N-(2-azepan-1-yl-2-phenylethyl)-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.471518
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8327546
• LogD (pH = 7.4): 0.7832238
• Log P: 2.342334
• 摩尔折射率: 104.7801 cm^3
• 极化性: 39.954014 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.45
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5