methyl(quinolin-6-ylmethyl)[(2,3,4-trimethoxyphenyl)methyl]amine

• ChemBase编号: 786467
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: c1(c(c(CN(Cc2cc3c(nccc3)cc2)C)ccc1OC)OC)OC
• Canonical SMILES: COc1ccc(c(c1OC)OC)CN(Cc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C21H24N2O3/c1-23(13-15-7-9-18-16(12-15)6-5-11-22-18)14-17-8-10-19(24-2)21(26-4)20(17)25-3/h5-12H,13-14H2,1-4H3
• InChIKey: VJYKUTQALVQQOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(quinolin-6-ylmethyl)[(2,3,4-trimethoxyphenyl)methyl]amine
• IUPAC传统名: methyl(quinolin-6-ylmethyl)[(2,3,4-trimethoxyphenyl)methyl]amine
• 别名: N-methyl-1-(6-quinolinyl)-N-(2,3,4-trimethoxybenzyl)methanamine

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.93
• LOG S: -2.31
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.1197599
• LogD (pH = 7.4): 2.8408344
• Log P: 3.3237565
• 摩尔折射率: 102.5242 cm^3
• 极化性: 41.166267 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5