({6-methyl-2-[(2-methylphenyl)methoxy]quinolin-3-yl}methyl)[(3-methyloxetan-3-yl)methyl]amine

• ChemBase编号: 509598
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: n1c(c(cc2c1ccc(c2)C)CNCC1(COC1)C)OCc1c(C)cccc1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)OCc1ccccc1C)CNCC1(C)COC1
• InChI: InChI=1S/C24H28N2O2/c1-17-8-9-22-20(10-17)11-21(12-25-14-24(3)15-27-16-24)23(26-22)28-13-19-7-5-4-6-18(19)2/h4-11,25H,12-16H2,1-3H3
• InChIKey: VMZDDUPUTAKXIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({6-methyl-2-[(2-methylphenyl)methoxy]quinolin-3-yl}methyl)[(3-methyloxetan-3-yl)methyl]amine
• IUPAC传统名: ({6-methyl-2-[(2-methylphenyl)methoxy]quinolin-3-yl}methyl)[(3-methyloxetan-3-yl)methyl]amine
• 别名: ({6-methyl-2-[(2-methylbenzyl)oxy]-3-quinolinyl}methyl)[(3-methyl-3-oxetanyl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0979216
• LogD (pH = 7.4): 3.61945
• Log P: 5.099817
• 摩尔折射率: 112.8806 cm^3
• 极化性: 45.179577 Å^3
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.18
• LOG S: -5.41
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 7