2-methoxy-N-{2-oxo-4-[4-(prop-2-en-1-yloxy)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl}acetamide

• ChemBase编号: 580908
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c12NC(=O)CC(c1ccc(c2)NC(=O)COC)c1ccc(cc1)OCC=C
• Canonical SMILES: COCC(=O)Nc1ccc2c(c1)NC(=O)CC2c1ccc(cc1)OCC=C
• InChI: InChI=1S/C21H22N2O4/c1-3-10-27-16-7-4-14(5-8-16)18-12-20(24)23-19-11-15(6-9-17(18)19)22-21(25)13-26-2/h3-9,11,18H,1,10,12-13H2,2H3,(H,22,25)(H,23,24)
• InChIKey: UJNKXQGQFBCJFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{2-oxo-4-[4-(prop-2-en-1-yloxy)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl}acetamide
• IUPAC传统名: 2-methoxy-N-{2-oxo-4-[4-(prop-2-en-1-yloxy)phenyl]-3,4-dihydro-1H-quinolin-7-yl}acetamide
• 别名: N-{4-[4-(allyloxy)phenyl]-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.699562
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5746093
• LogD (pH = 7.4): 2.5746071
• Log P: 2.5746093
• 摩尔折射率: 105.7718 cm^3
• 极化性: 39.283463 Å^3
• 极化表面积: 76.66 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: 2
• Log P: 2.22
• LOG S: -3.77
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7