[3-(8-methoxy-2-methylquinolin-5-yl)phenyl]methanamine

• ChemBase编号: 785244
• 分子式: C18H18N2O
• 平均质量: 278.34832
• 单一同位素质量: 278.14191321
• SMILES: c12c(nc(cc2)C)c(ccc1c1cc(CN)ccc1)OC
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1cccc(c1)CN
• InChI: InChI=1S/C18H18N2O/c1-12-6-7-16-15(8-9-17(21-2)18(16)20-12)14-5-3-4-13(10-14)11-19/h3-10H,11,19H2,1-2H3
• InChIKey: VJSGJOHHIZXRND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(8-methoxy-2-methylquinolin-5-yl)phenyl]methanamine
• IUPAC传统名: [3-(8-methoxy-2-methylquinolin-5-yl)phenyl]methanamine
• 别名: 1-[3-(8-methoxy-2-methylquinolin-5-yl)phenyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.10839461
• LogD (pH = 7.4): 0.8695362
• Log P: 2.8775933
• 摩尔折射率: 84.6436 cm^3
• 极化性: 35.72979 Å^3
• 极化表面积: 48.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.66
• LOG S: -3.35
• 极化表面积: 48.14 Å^2
• 可自由旋转的化学键: 3