N,8-dimethyl-4-oxo-N-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 654889
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: c1(c(=O)c2c([nH]c1)c(ccc2)C)C(=O)N(CCOc1c(CC=C)cccc1)C
• Canonical SMILES: C=CCc1ccccc1OCCN(C(=O)c1c[nH]c2c(c1=O)cccc2C)C
• InChI: InChI=1S/C23H24N2O3/c1-4-8-17-10-5-6-12-20(17)28-14-13-25(3)23(27)19-15-24-21-16(2)9-7-11-18(21)22(19)26/h4-7,9-12,15H,1,8,13-14H2,2-3H3,(H,24,26)
• InChIKey: RCMLYAQYFWOIRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-4-oxo-N-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N,8-dimethyl-4-oxo-N-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}-1H-quinoline-3-carboxamide
• 别名: N-[2-(2-allylphenoxy)ethyl]-N,8-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.0365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4324203
• LogD (pH = 7.4): 4.34835
• Log P: 4.4336243
• 摩尔折射率: 112.5893 cm^3
• 极化性: 41.96178 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: 2.77
• LOG S: -4.31
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 7