{[2-(3-chlorophenyl)-6,7-dimethoxyquinolin-3-yl]methyl}(2-methoxyethyl)methylamine

• ChemBase编号: 722497
• 分子式: C22H25ClN2O3
• 平均质量: 400.8985
• 单一同位素质量: 400.15537035
• SMILES: n1c(c(cc2c1cc(c(c2)OC)OC)CN(CCOC)C)c1cc(Cl)ccc1
• Canonical SMILES: COCCN(Cc1cc2cc(OC)c(cc2nc1c1cccc(c1)Cl)OC)C
• InChI: InChI=1S/C22H25ClN2O3/c1-25(8-9-26-2)14-17-10-16-12-20(27-3)21(28-4)13-19(16)24-22(17)15-6-5-7-18(23)11-15/h5-7,10-13H,8-9,14H2,1-4H3
• InChIKey: CQMKUFVQSSUFDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3-chlorophenyl)-6,7-dimethoxyquinolin-3-yl]methyl}(2-methoxyethyl)methylamine
• IUPAC传统名: {[2-(3-chlorophenyl)-6,7-dimethoxyquinolin-3-yl]methyl}(2-methoxyethyl)methylamine
• 别名: N-{[2-(3-chlorophenyl)-6,7-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): 1.1704762
• LogD (pH = 7.4): 2.7853384
• Log P: 4.3471
• 摩尔折射率: 112.0609 cm^3
• 极化性: 46.23625 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: 3.66
• LOG S: -4.24
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 8