3-({[(3,4-dimethoxyphenyl)methyl]amino}methyl)-N,N,7-trimethylquinolin-2-amine

• ChemBase编号: 371063
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: n1c(c(cc2c1cc(cc2)C)CNCc1cc(c(cc1)OC)OC)N(C)C
• Canonical SMILES: COc1cc(CNCc2cc3ccc(cc3nc2N(C)C)C)ccc1OC
• InChI: InChI=1S/C22H27N3O2/c1-15-6-8-17-12-18(22(25(2)3)24-19(17)10-15)14-23-13-16-7-9-20(26-4)21(11-16)27-5/h6-12,23H,13-14H2,1-5H3
• InChIKey: SJSPXYBZUUCUOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(3,4-dimethoxyphenyl)methyl]amino}methyl)-N,N,7-trimethylquinolin-2-amine
• IUPAC传统名: 3-({[(3,4-dimethoxyphenyl)methyl]amino}methyl)-N,N,7-trimethylquinolin-2-amine
• 别名: 3-{[(3,4-dimethoxybenzyl)amino]methyl}-N,N,7-trimethyl-2-quinolinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5821539
• LogD (pH = 7.4): 3.3218994
• Log P: 4.3143024
• 摩尔折射率: 110.5496 cm^3
• 极化性: 43.40202 Å^3
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.82
• LOG S: -4.38
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 4