6-{[benzyl(2-hydroxyethyl)amino]methyl}-N-[1-(naphthalen-1-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 592528
• 分子式: C28H29N3O3
• 平均质量: 455.54816
• 单一同位素质量: 455.2208918
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1ccccc1)CCO)C(=O)NC(c1c2c(ccc1)cccc2)C
• Canonical SMILES: OCCN(Cc1ccc(c(=O)[nH]1)C(=O)NC(c1cccc2c1cccc2)C)Cc1ccccc1
• InChI: InChI=1S/C28H29N3O3/c1-20(24-13-7-11-22-10-5-6-12-25(22)24)29-27(33)26-15-14-23(30-28(26)34)19-31(16-17-32)18-21-8-3-2-4-9-21/h2-15,20,32H,16-19H2,1H3,(H,29,33)(H,30,34)
• InChIKey: TXJRFGPLNHXWBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[benzyl(2-hydroxyethyl)amino]methyl}-N-[1-(naphthalen-1-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[benzyl(2-hydroxyethyl)amino]methyl}-N-[1-(naphthalen-1-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-{[benzyl(2-hydroxyethyl)amino]methyl}-N-[1-(1-naphthyl)ethyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.166844
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1142106
• LogD (pH = 7.4): 2.725922
• Log P: 3.0496438
• 摩尔折射率: 136.3146 cm^3
• 极化性: 52.90719 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.92
• LOG S: -5.28
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 9