N-[(2-ethoxyphenyl)methyl]-4,6-dimethyl-2-oxo-N-(prop-2-en-1-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 608661
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N(Cc1c(OCC)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1c(C)cc([nH]c1=O)C)Cc1ccccc1OCC
• InChI: InChI=1S/C20H24N2O3/c1-5-11-22(13-16-9-7-8-10-17(16)25-6-2)20(24)18-14(3)12-15(4)21-19(18)23/h5,7-10,12H,1,6,11,13H2,2-4H3,(H,21,23)
• InChIKey: LPXWHHGQZSVPPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxyphenyl)methyl]-4,6-dimethyl-2-oxo-N-(prop-2-en-1-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(2-ethoxyphenyl)methyl]-4,6-dimethyl-2-oxo-N-(prop-2-en-1-yl)-1H-pyridine-3-carboxamide
• 别名: N-allyl-N-(2-ethoxybenzyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.033783
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3448067
• LogD (pH = 7.4): 2.3447187
• Log P: 2.344808
• 摩尔折射率: 100.8234 cm^3
• 极化性: 37.74579 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: 2.79
• LOG S: -4.07
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 7