2-[4-methoxy-3-(8-methoxy-2-methylquinolin-5-yl)phenyl]ethan-1-amine

• ChemBase编号: 364808
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: c1(c2c(nc(cc2)C)c(cc1)OC)c1c(ccc(c1)CCN)OC
• Canonical SMILES: NCCc1ccc(c(c1)c1ccc(c2c1ccc(n2)C)OC)OC
• InChI: InChI=1S/C20H22N2O2/c1-13-4-6-16-15(7-9-19(24-3)20(16)22-13)17-12-14(10-11-21)5-8-18(17)23-2/h4-9,12H,10-11,21H2,1-3H3
• InChIKey: GBKYCOONHNEZRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methoxy-3-(8-methoxy-2-methylquinolin-5-yl)phenyl]ethan-1-amine
• IUPAC传统名: 2-[4-methoxy-3-(8-methoxy-2-methylquinolin-5-yl)phenyl]ethanamine
• 别名: 2-[4-methoxy-3-(8-methoxy-2-methylquinolin-5-yl)phenyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.004869688
• LogD (pH = 7.4): 0.68942976
• Log P: 3.008583
• 摩尔折射率: 95.8618 cm^3
• 极化性: 39.946568 Å^3
• 极化表面积: 57.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -2.99
• 极化表面积: 57.37 Å^2
• 可自由旋转的化学键: 5