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

• ChemBase编号: 793951
• 分子式: C28H30N2O3
• 平均质量: 442.5494
• 单一同位素质量: 442.22564283
• SMILES: n1c2c(c(c(c(c2)OC)OC)OC)cc(c1c1ccccc1)CNCC(c1ccccc1)C
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CNCC(c1ccccc1)C)c(n2)c1ccccc1
• InChI: InChI=1S/C28H30N2O3/c1-19(20-11-7-5-8-12-20)17-29-18-22-15-23-24(30-26(22)21-13-9-6-10-14-21)16-25(31-2)28(33-4)27(23)32-3/h5-16,19,29H,17-18H2,1-4H3
• InChIKey: ZDAQZOBKWXGGIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-phenylpropyl)[(5,6,7-trimethoxy-2-phenylquinolin-3-yl)methyl]amine
• IUPAC传统名: (2-phenylpropyl)[(5,6,7-trimethoxy-2-phenylquinolin-3-yl)methyl]amine
• 别名: (2-phenylpropyl)[(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): 2.3957298
• LogD (pH = 7.4): 2.9564288
• Log P: 5.6274185
• 摩尔折射率: 131.2203 cm^3
• 极化性: 53.977013 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: 5.83
• LOG S: -5.41
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 6