N-[(2-ethoxyphenyl)methyl]-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 865939
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N(Cc1c(OCC)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cc(=O)c2c([nH]1)cccc2)Cc1ccccc1OCC
• InChI: InChI=1S/C22H22N2O3/c1-3-13-24(15-16-9-5-8-12-21(16)27-4-2)22(26)19-14-20(25)17-10-6-7-11-18(17)23-19/h3,5-12,14H,1,4,13,15H2,2H3,(H,23,25)
• InChIKey: GWSVJQBYSOLPOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.260557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8721051
• LogD (pH = 7.4): 3.8197045
• Log P: 3.8728256
• 摩尔折射率: 108.9267 cm^3
• 极化性: 40.1952 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: 2.35
• LOG S: -3.85
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 7