N-[(2-ethoxyphenyl)methyl]-6-oxo-N-(prop-2-en-1-yl)-1,6-dihydropyridine-2-carboxamide

• ChemBase编号: 856388
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c1(C(=O)N(Cc2c(OCC)cccc2)CC=C)[nH]c(=O)ccc1
• Canonical SMILES: C=CCN(C(=O)c1cccc(=O)[nH]1)Cc1ccccc1OCC
• InChI: InChI=1S/C18H20N2O3/c1-3-12-20(18(22)15-9-7-11-17(21)19-15)13-14-8-5-6-10-16(14)23-4-2/h3,5-11H,1,4,12-13H2,2H3,(H,19,21)
• InChIKey: PMSCMVFSTKLPDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxyphenyl)methyl]-6-oxo-N-(prop-2-en-1-yl)-1,6-dihydropyridine-2-carboxamide
• IUPAC传统名: N-[(2-ethoxyphenyl)methyl]-6-oxo-N-(prop-2-en-1-yl)-1H-pyridine-2-carboxamide
• 别名: N-allyl-N-(2-ethoxybenzyl)-6-oxo-1,6-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.566407
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9397238
• LogD (pH = 7.4): 1.9371444
• Log P: 1.9397576
• 摩尔折射率: 91.9533 cm^3
• 极化性: 34.062748 Å^3
• 极化表面积: 58.64 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: 1.79
• LOG S: -3.01
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 7