[4-(6,7-dimethoxy-4-methylquinolin-2-yl)phenyl]methanamine

• ChemBase编号: 499514
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: n1c2c(cc(c(c2)OC)OC)c(cc1c1ccc(cc1)CN)C
• Canonical SMILES: COc1cc2nc(cc(c2cc1OC)C)c1ccc(cc1)CN
• InChI: InChI=1S/C19H20N2O2/c1-12-8-16(14-6-4-13(11-20)5-7-14)21-17-10-19(23-3)18(22-2)9-15(12)17/h4-10H,11,20H2,1-3H3
• InChIKey: JBVQFZLCQFZOES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(6,7-dimethoxy-4-methylquinolin-2-yl)phenyl]methanamine
• IUPAC传统名: [4-(6,7-dimethoxy-4-methylquinolin-2-yl)phenyl]methanamine
• 别名: 1-[4-(6,7-dimethoxy-4-methylquinolin-2-yl)phenyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37304106
• LogD (pH = 7.4): 1.486607
• Log P: 3.4878235
• 摩尔折射率: 91.1845 cm^3
• 极化性: 38.168293 Å^3
• 极化表面积: 57.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -3.41
• 极化表面积: 57.37 Å^2
• 可自由旋转的化学键: 4