(2-phenylethyl)[(5,6,7-trimethoxy-2-phenylquinolin-3-yl)methyl]amine

• ChemBase编号: 688046
• 分子式: C27H28N2O3
• 平均质量: 428.52282
• 单一同位素质量: 428.20999277
• SMILES: n1c2c(c(c(c(c2)OC)OC)OC)cc(c1c1ccccc1)CNCCc1ccccc1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CNCCc1ccccc1)c(n2)c1ccccc1
• InChI: InChI=1S/C27H28N2O3/c1-30-24-17-23-22(26(31-2)27(24)32-3)16-21(25(29-23)20-12-8-5-9-13-20)18-28-15-14-19-10-6-4-7-11-19/h4-13,16-17,28H,14-15,18H2,1-3H3
• InChIKey: AZDZHBKBCRDFCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-phenylethyl)[(5,6,7-trimethoxy-2-phenylquinolin-3-yl)methyl]amine
• IUPAC传统名: (2-phenylethyl)[(5,6,7-trimethoxy-2-phenylquinolin-3-yl)methyl]amine
• 别名: (2-phenylethyl)[(5,6,7-trimethoxy-2-phenyl-3-quinolinyl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0367813
• LogD (pH = 7.4): 2.707128
• Log P: 5.2624454
• 摩尔折射率: 126.7487 cm^3
• 极化性: 52.130894 Å^3
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.43
• LOG S: -5.1
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 6