{[2-(4-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl}(2-methoxyethyl)methylamine

• ChemBase编号: 751061
• 分子式: C22H25ClN2O3
• 平均质量: 400.8985
• 单一同位素质量: 400.15537035
• SMILES: n1c2c(cc(c1c1ccc(cc1)Cl)CN(CCOC)C)c(ccc2OC)OC
• Canonical SMILES: COCCN(Cc1cc2c(OC)ccc(c2nc1c1ccc(cc1)Cl)OC)C
• InChI: InChI=1S/C22H25ClN2O3/c1-25(11-12-26-2)14-16-13-18-19(27-3)9-10-20(28-4)22(18)24-21(16)15-5-7-17(23)8-6-15/h5-10,13H,11-12,14H2,1-4H3
• InChIKey: KRUWZCWVJLSMCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl}(2-methoxyethyl)methylamine
• IUPAC传统名: {[2-(4-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl}(2-methoxyethyl)methylamine
• 别名: N-{[2-(4-chlorophenyl)-5,8-dimethoxy-3-quinolinyl]methyl}-2-methoxy-N-methylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2121006
• LogD (pH = 7.4): 2.8581302
• Log P: 4.3471
• 摩尔折射率: 112.0609 cm^3
• 极化性: 46.245167 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.21
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 8