N-(6-methoxy-4-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)acetamide

• ChemBase编号: 489165
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: c12c(NC(=O)CC1c1c(OCC(=C)C)cccc1)cc(NC(=O)C)c(c2)OC
• Canonical SMILES: COc1cc2c(cc1NC(=O)C)NC(=O)CC2c1ccccc1OCC(=C)C
• InChI: InChI=1S/C22H24N2O4/c1-13(2)12-28-20-8-6-5-7-15(20)16-10-22(26)24-18-11-19(23-14(3)25)21(27-4)9-17(16)18/h5-9,11,16H,1,10,12H2,2-4H3,(H,23,25)(H,24,26)
• InChIKey: XSDQDXQWVJNLKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxy-4-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)acetamide
• IUPAC传统名: N-(6-methoxy-4-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide
• 别名: N-(6-methoxy-4-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.416166
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.834421
• LogD (pH = 7.4): 2.8344169
• Log P: 2.834421
• 摩尔折射率: 110.0636 cm^3
• 极化性: 41.10815 Å^3
• 极化表面积: 76.66 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: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.76
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 6