3-[(ethylamino)methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 771107
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CNCC)Cc1ccc(cc1)C
• Canonical SMILES: CCNCc1cc2cc(OC)c(cc2n(c1=O)Cc1ccc(cc1)C)OC
• InChI: InChI=1S/C22H26N2O3/c1-5-23-13-18-10-17-11-20(26-3)21(27-4)12-19(17)24(22(18)25)14-16-8-6-15(2)7-9-16/h6-12,23H,5,13-14H2,1-4H3
• InChIKey: GUZCTGMDPVUGDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(ethylamino)methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[(ethylamino)methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]quinolin-2-one
• 别名: 3-[(ethylamino)methyl]-6,7-dimethoxy-1-(4-methylbenzyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13027778
• LogD (pH = 7.4): 1.5813214
• Log P: 3.1810462
• 摩尔折射率: 108.2878 cm^3
• 极化性: 41.437943 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 3.06
• LOG S: -3.98
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3