N-ethyl-6-methoxy-2-oxo-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 333499
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: C1(C(=O)N(Cc2c(OCC=C)cccc2)CC)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: C=CCOc1ccccc1CN(C(=O)C1CC(=O)Nc2c1cc(OC)cc2)CC
• InChI: InChI=1S/C23H26N2O4/c1-4-12-29-21-9-7-6-8-16(21)15-25(5-2)23(27)19-14-22(26)24-20-11-10-17(28-3)13-18(19)20/h4,6-11,13,19H,1,5,12,14-15H2,2-3H3,(H,24,26)
• InChIKey: VUCPXVPAVDURHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-methoxy-2-oxo-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-ethyl-6-methoxy-2-oxo-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[2-(allyloxy)benzyl]-N-ethyl-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.224319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8769612
• LogD (pH = 7.4): 2.8769612
• Log P: 2.8769612
• 摩尔折射率: 113.4917 cm^3
• 极化性: 42.95867 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.95
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8