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

• ChemBase编号: 419599
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N(C/C=C/c1ccccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1c(C)cc([nH]c1=O)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H22N2O2/c1-4-12-22(13-8-11-17-9-6-5-7-10-17)20(24)18-15(2)14-16(3)21-19(18)23/h4-11,14H,1,12-13H2,2-3H3,(H,21,23)/b11-8+
• InChIKey: FKQWQNMJUFETDT-DHZHZOJOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.03379
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7555852
• LogD (pH = 7.4): 2.7554977
• Log P: 2.755587
• 摩尔折射率: 99.9302 cm^3
• 极化性: 36.91785 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.71
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 6