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

• ChemBase编号: 698683
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)N(Cc1cc(OC)ccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1ccc([nH]c1=O)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C18H20N2O3/c1-4-10-20(12-14-6-5-7-15(11-14)23-3)18(22)16-9-8-13(2)19-17(16)21/h4-9,11H,1,10,12H2,2-3H3,(H,19,21)
• InChIKey: FECJTUJNWVUULF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.751249
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7446365
• LogD (pH = 7.4): 1.7444675
• Log P: 1.7446389
• 摩尔折射率: 91.7928 cm^3
• 极化性: 34.0627 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.98
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 6