6,7-dimethoxy-3-{[(3-methoxypropyl)amino]methyl}-1-[(4-methylphenyl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 481346
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CNCCCOC)Cc1ccc(cc1)C
• Canonical SMILES: COCCCNCc1cc2cc(OC)c(cc2n(c1=O)Cc1ccc(cc1)C)OC
• InChI: InChI=1S/C24H30N2O4/c1-17-6-8-18(9-7-17)16-26-21-14-23(30-4)22(29-3)13-19(21)12-20(24(26)27)15-25-10-5-11-28-2/h6-9,12-14,25H,5,10-11,15-16H2,1-4H3
• InChIKey: UTFSVJUOAGMWOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21181601
• LogD (pH = 7.4): 1.2421117
• Log P: 2.8372226
• 摩尔折射率: 119.4481 cm^3
• 极化性: 45.809086 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.97
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 7