[8-methyl-2-(3,4,5-trimethoxyphenyl)quinolin-3-yl]methanol

• ChemBase编号: 461265
• 分子式: C20H21NO4
• 平均质量: 339.38504
• 单一同位素质量: 339.14705816
• SMILES: n1c(c2cc(c(c(c2)OC)OC)OC)c(cc2c1c(ccc2)C)CO
• Canonical SMILES: OCc1cc2cccc(c2nc1c1cc(OC)c(c(c1)OC)OC)C
• InChI: InChI=1S/C20H21NO4/c1-12-6-5-7-13-8-15(11-22)19(21-18(12)13)14-9-16(23-2)20(25-4)17(10-14)24-3/h5-10,22H,11H2,1-4H3
• InChIKey: MVMUZOLQVGLLIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [8-methyl-2-(3,4,5-trimethoxyphenyl)quinolin-3-yl]methanol
• IUPAC传统名: [8-methyl-2-(3,4,5-trimethoxyphenyl)quinolin-3-yl]methanol
• 别名: [8-methyl-2-(3,4,5-trimethoxyphenyl)quinolin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.995244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4333088
• LogD (pH = 7.4): 3.436987
• Log P: 3.437034
• 摩尔折射率: 95.9902 cm^3
• 极化性: 39.700222 Å^3
• 极化表面积: 60.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.57
• 极化表面积: 60.81 Å^2
• 可自由旋转的化学键: 5