N-[(4-methoxyphenyl)methyl]-8-methyl-4-oxo-N-propyl-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 650812
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(c(=O)c2c([nH]c1)c(ccc2)C)C(=O)N(Cc1ccc(cc1)OC)CCC
• Canonical SMILES: CCCN(C(=O)c1c[nH]c2c(c1=O)cccc2C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H24N2O3/c1-4-12-24(14-16-8-10-17(27-3)11-9-16)22(26)19-13-23-20-15(2)6-5-7-18(20)21(19)25/h5-11,13H,4,12,14H2,1-3H3,(H,23,25)
• InChIKey: JVGNNSVZDJPKGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-8-methyl-4-oxo-N-propyl-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-8-methyl-4-oxo-N-propyl-1H-quinoline-3-carboxamide
• 别名: N-(4-methoxybenzyl)-8-methyl-4-oxo-N-propyl-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.0070915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.135844
• LogD (pH = 7.4): 4.0465326
• Log P: 4.137136
• 摩尔折射率: 108.0982 cm^3
• 极化性: 40.357857 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: 2.6
• LOG S: -4.08
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 6