5-chloro-N-[(2-ethoxyphenyl)methyl]-2-oxo-N-(prop-2-en-1-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 437598
• 分子式: C18H19ClN2O3
• 平均质量: 346.80806
• 单一同位素质量: 346.10842016
• SMILES: c1(C(=O)N(Cc2c(OCC)cccc2)CC=C)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: C=CCN(C(=O)c1cc(Cl)c[nH]c1=O)Cc1ccccc1OCC
• InChI: InChI=1S/C18H19ClN2O3/c1-3-9-21(12-13-7-5-6-8-16(13)24-4-2)18(23)15-10-14(19)11-20-17(15)22/h3,5-8,10-11H,1,4,9,12H2,2H3,(H,20,22)
• InChIKey: LSFHBHZCPGFBEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[(2-ethoxyphenyl)methyl]-2-oxo-N-(prop-2-en-1-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-[(2-ethoxyphenyl)methyl]-2-oxo-N-(prop-2-en-1-yl)-1H-pyridine-3-carboxamide
• 别名: N-allyl-5-chloro-N-(2-ethoxybenzyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.237084
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4078999
• LogD (pH = 7.4): 2.4024165
• Log P: 2.4079707
• 摩尔折射率: 95.4385 cm^3
• 极化性: 35.910797 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: 2.58
• LOG S: -3.94
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 7