2-({[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 747215
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: n1c(c(cc2c1cc(c(c2)OC)OC)CN(CCO)C)c1cc(OC)ccc1
• Canonical SMILES: OCCN(Cc1cc2cc(OC)c(cc2nc1c1cccc(c1)OC)OC)C
• InChI: InChI=1S/C22H26N2O4/c1-24(8-9-25)14-17-10-16-12-20(27-3)21(28-4)13-19(16)23-22(17)15-6-5-7-18(11-15)26-2/h5-7,10-13,25H,8-9,14H2,1-4H3
• InChIKey: YRCHNQBVACKHAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[6,7-dimethoxy-2-(3-methoxyphenyl)-3-quinolinyl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.5931835
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.27441826
• LogD (pH = 7.4): 1.3047171
• Log P: 2.9422572
• 摩尔折射率: 108.9681 cm^3
• 极化性: 44.98998 Å^3
• 极化表面积: 64.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.42
• LOG S: -3.9
• 极化表面积: 64.05 Å^2
• 可自由旋转的化学键: 8