4-[4-(dimethylamino)phenyl]-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 518983
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c12c(C(CC(=O)N1)c1ccc(N(C)C)cc1)cc(c(c2)O)OC
• Canonical SMILES: COc1cc2c(cc1O)NC(=O)CC2c1ccc(cc1)N(C)C
• InChI: InChI=1S/C18H20N2O3/c1-20(2)12-6-4-11(5-7-12)13-9-18(22)19-15-10-16(21)17(23-3)8-14(13)15/h4-8,10,13,21H,9H2,1-3H3,(H,19,22)
• InChIKey: MZLMGFLKAYCXFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(dimethylamino)phenyl]-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-[4-(dimethylamino)phenyl]-7-hydroxy-6-methoxy-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-[4-(dimethylamino)phenyl]-7-hydroxy-6-methoxy-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.614979
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4897277
• LogD (pH = 7.4): 2.580302
• Log P: 2.5842493
• 摩尔折射率: 91.7022 cm^3
• 极化性: 33.854164 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.4
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3