2-methoxy-N-{8-methyl-2-oxo-4-[2-(prop-2-en-1-yloxy)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl}acetamide

• ChemBase编号: 768004
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: c12c(C(c3c(OCC=C)cccc3)CC(=O)N1)ccc(c2C)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1ccc2c(c1C)NC(=O)CC2c1ccccc1OCC=C
• InChI: InChI=1S/C22H24N2O4/c1-4-11-28-19-8-6-5-7-15(19)17-12-20(25)24-22-14(2)18(10-9-16(17)22)23-21(26)13-27-3/h4-10,17H,1,11-13H2,2-3H3,(H,23,26)(H,24,25)
• InChIKey: YKIRUVOXYYAAJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{8-methyl-2-oxo-4-[2-(prop-2-en-1-yloxy)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl}acetamide
• IUPAC传统名: 2-methoxy-N-{8-methyl-2-oxo-4-[2-(prop-2-en-1-yloxy)phenyl]-3,4-dihydro-1H-quinolin-7-yl}acetamide
• 别名: N-{4-[2-(allyloxy)phenyl]-8-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.838144
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0880306
• LogD (pH = 7.4): 3.0880291
• Log P: 3.0880306
• 摩尔折射率: 110.813 cm^3
• 极化性: 41.048096 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: 1.67
• LOG S: -3.4
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7