{[2-methoxy-5-(8-methylquinolin-5-yl)phenyl]methyl}(methyl)amine

• ChemBase编号: 719596
• 分子式: C19H20N2O
• 平均质量: 292.3749
• 单一同位素质量: 292.15756327
• SMILES: c1(c2c(nccc2)c(cc1)C)c1cc(c(cc1)OC)CNC
• Canonical SMILES: CNCc1cc(ccc1OC)c1ccc(c2c1cccn2)C
• InChI: InChI=1S/C19H20N2O/c1-13-6-8-16(17-5-4-10-21-19(13)17)14-7-9-18(22-3)15(11-14)12-20-2/h4-11,20H,12H2,1-3H3
• InChIKey: HBEMLELEKCXEGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-methoxy-5-(8-methylquinolin-5-yl)phenyl]methyl}(methyl)amine
• IUPAC传统名: {[2-methoxy-5-(8-methylquinolin-5-yl)phenyl]methyl}(methyl)amine
• 别名: 1-[2-methoxy-5-(8-methylquinolin-5-yl)phenyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.574263
• LogD (pH = 7.4): 1.9927704
• Log P: 3.6922247
• 摩尔折射率: 89.8679 cm^3
• 极化性: 37.569984 Å^3
• 极化表面积: 34.15 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: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -3.25
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 4