4-{3-[(diethylamino)methyl]-4-methoxyphenyl}-7-hydroxy-6-methyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 367518
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c12c(C(c3cc(c(cc3)OC)CN(CC)CC)CC(=O)N1)cc(c(c2)O)C
• Canonical SMILES: CCN(Cc1cc(ccc1OC)C1CC(=O)Nc2c1cc(C)c(c2)O)CC
• InChI: InChI=1S/C22H28N2O3/c1-5-24(6-2)13-16-10-15(7-8-21(16)27-4)17-11-22(26)23-19-12-20(25)14(3)9-18(17)19/h7-10,12,17,25H,5-6,11,13H2,1-4H3,(H,23,26)
• InChIKey: OYSLKQIKMHWGNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(diethylamino)methyl]-4-methoxyphenyl}-7-hydroxy-6-methyl-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-{3-[(diethylamino)methyl]-4-methoxyphenyl}-7-hydroxy-6-methyl-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-{3-[(diethylamino)methyl]-4-methoxyphenyl}-7-hydroxy-6-methyl-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.585054
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6776332
• LogD (pH = 7.4): 2.401694
• Log P: 3.3853712
• 摩尔折射率: 110.3547 cm^3
• 极化性: 41.52674 Å^3
• 极化表面积: 61.8 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: 3.05
• LOG S: -4.49
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6