2-oxo-N-(2-phenylethyl)-6-(propan-2-yl)-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 686005
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N(Cc1ncccc1)CCc1ccccc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C(C)C)N(Cc1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-17(2)21-12-11-20(22(27)25-21)23(28)26(16-19-10-6-7-14-24-19)15-13-18-8-4-3-5-9-18/h3-12,14,17H,13,15-16H2,1-2H3,(H,25,27)
• InChIKey: UKXKPKQFRLLQRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-(2-phenylethyl)-6-(propan-2-yl)-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-isopropyl-2-oxo-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: 6-isopropyl-2-oxo-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.693596
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.917813
• LogD (pH = 7.4): 2.9350662
• Log P: 2.9354894
• 摩尔折射率: 111.851 cm^3
• 极化性: 42.33005 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.6
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 7