N-{[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}-2,2-dimethyloxan-4-amine

• ChemBase编号: 655672
• 分子式: C25H30N2O2
• 平均质量: 390.5179
• 单一同位素质量: 390.23072821
• SMILES: n1c(c(cc2c1cc(cc2)C)CNC1CC(OCC1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(C)ccc2cc1CNC1CCOC(C1)(C)C
• InChI: InChI=1S/C25H30N2O2/c1-17-5-6-19-14-20(16-26-21-11-12-29-25(2,3)15-21)24(27-23(19)13-17)18-7-9-22(28-4)10-8-18/h5-10,13-14,21,26H,11-12,15-16H2,1-4H3
• InChIKey: YUXUUYSKCHFPRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}-2,2-dimethyloxan-4-amine
• IUPAC传统名: N-{[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}-2,2-dimethyloxan-4-amine
• 别名: (2,2-dimethyltetrahydro-2H-pyran-4-yl){[2-(4-methoxyphenyl)-7-methyl-3-quinolinyl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5142872
• LogD (pH = 7.4): 2.1799645
• Log P: 4.736413
• 摩尔折射率: 117.0284 cm^3
• 极化性: 48.524166 Å^3
• 极化表面积: 43.38 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: 4.38
• LOG S: -4.83
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 4