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

• ChemBase编号: 630340
• 分子式: C26H25ClN2O3
• 平均质量: 448.9413
• 单一同位素质量: 448.15537035
• SMILES: n1c2c(c(c(c(c2)OC)OC)OC)cc(c1c1ccccc1)CNCc1c(Cl)cccc1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CNCc1ccccc1Cl)c(n2)c1ccccc1
• InChI: InChI=1S/C26H25ClN2O3/c1-30-23-14-22-20(25(31-2)26(23)32-3)13-19(24(29-22)17-9-5-4-6-10-17)16-28-15-18-11-7-8-12-21(18)27/h4-14,28H,15-16H2,1-3H3
• InChIKey: YWEOMFGQWRMNSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chlorophenyl)methyl][(5,6,7-trimethoxy-2-phenylquinolin-3-yl)methyl]amine
• IUPAC传统名: [(2-chlorophenyl)methyl][(5,6,7-trimethoxy-2-phenylquinolin-3-yl)methyl]amine
• 别名: (2-chlorobenzyl)[(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): 2.7508082
• LogD (pH = 7.4): 4.420239
• Log P: 5.577829
• 摩尔折射率: 126.7985 cm^3
• 极化性: 52.158855 Å^3
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.21
• LOG S: -5.14
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 5