{[2-(3-chlorophenyl)-7-methylquinolin-3-yl]methyl}(1-methoxypropan-2-yl)amine

• ChemBase编号: 356872
• 分子式: C21H23ClN2O
• 平均质量: 354.87312
• 单一同位素质量: 354.14989105
• SMILES: n1c(c(cc2c1cc(cc2)C)CNC(COC)C)c1cc(Cl)ccc1
• Canonical SMILES: COCC(NCc1cc2ccc(cc2nc1c1cccc(c1)Cl)C)C
• InChI: InChI=1S/C21H23ClN2O/c1-14-7-8-16-10-18(12-23-15(2)13-25-3)21(24-20(16)9-14)17-5-4-6-19(22)11-17/h4-11,15,23H,12-13H2,1-3H3
• InChIKey: VKHOQMDYBBQVDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3-chlorophenyl)-7-methylquinolin-3-yl]methyl}(1-methoxypropan-2-yl)amine
• IUPAC传统名: {[2-(3-chlorophenyl)-7-methylquinolin-3-yl]methyl}(1-methoxypropan-2-yl)amine
• 别名: N-{[2-(3-chlorophenyl)-7-methyl-3-quinolinyl]methyl}-1-methoxy-2-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0615582
• LogD (pH = 7.4): 3.269414
• Log P: 5.2093906
• 摩尔折射率: 103.2998 cm^3
• 极化性: 43.04038 Å^3
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.76
• LOG S: -4.6
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 5