({6,7-dimethoxy-2-[(4-methylphenyl)methoxy]quinolin-3-yl}methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 685547
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: n1c(c(cc2c1cc(c(c2)OC)OC)CNCCc1cn(nc1)C)OCc1ccc(cc1)C
• Canonical SMILES: COc1cc2cc(CNCCc3cnn(c3)C)c(nc2cc1OC)OCc1ccc(cc1)C
• InChI: InChI=1S/C26H30N4O3/c1-18-5-7-19(8-6-18)17-33-26-22(15-27-10-9-20-14-28-30(2)16-20)11-21-12-24(31-3)25(32-4)13-23(21)29-26/h5-8,11-14,16,27H,9-10,15,17H2,1-4H3
• InChIKey: ILJKGAYPBHVNSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({6,7-dimethoxy-2-[(4-methylphenyl)methoxy]quinolin-3-yl}methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: ({6,7-dimethoxy-2-[(4-methylphenyl)methoxy]quinolin-3-yl}methyl)[2-(1-methylpyrazol-4-yl)ethyl]amine
• 别名: ({6,7-dimethoxy-2-[(4-methylbenzyl)oxy]-3-quinolinyl}methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.462175
• LogD (pH = 7.4): 2.949734
• Log P: 4.489582
• 摩尔折射率: 140.8552 cm^3
• 极化性: 50.995773 Å^3
• 极化表面积: 70.43 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: 7
• 质子供体: 1
• Log P: 4.25
• LOG S: -6.34
• 极化表面积: 70.43 Å^2
• 可自由旋转的化学键: 8