N-[(2-ethoxyphenyl)methyl]-N-ethyl-6-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 779758
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: c1(c(=O)c2c([nH]c1)ccc(c2)OC)C(=O)N(Cc1c(OCC)cccc1)CC
• Canonical SMILES: CCOc1ccccc1CN(C(=O)c1c[nH]c2c(c1=O)cc(cc2)OC)CC
• InChI: InChI=1S/C22H24N2O4/c1-4-24(14-15-8-6-7-9-20(15)28-5-2)22(26)18-13-23-19-11-10-16(27-3)12-17(19)21(18)25/h6-13H,4-5,14H2,1-3H3,(H,23,25)
• InChIKey: HHYVSRHFBDFRLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxyphenyl)methyl]-N-ethyl-6-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[(2-ethoxyphenyl)methyl]-N-ethyl-6-methoxy-4-oxo-1H-quinoline-3-carboxamide
• 别名: N-(2-ethoxybenzyl)-N-ethyl-6-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.7607226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.298063
• LogD (pH = 7.4): 3.1525588
• Log P: 3.300329
• 摩尔折射率: 109.7448 cm^3
• 极化性: 41.112545 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.75
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 7