1,4-dimethyl 2-[({2-[(2-chlorophenyl)methoxy]-7-(methylsulfanyl)quinolin-3-yl}methyl)amino]butanedioate

• ChemBase编号: 470822
• 分子式: C24H25ClN2O5S
• 平均质量: 488.9837
• 单一同位素质量: 488.11727059
• SMILES: n1c(c(cc2c1cc(SC)cc2)CNC(CC(=O)OC)C(=O)OC)OCc1c(Cl)cccc1
• Canonical SMILES: COC(=O)C(CC(=O)OC)NCc1cc2ccc(cc2nc1OCc1ccccc1Cl)SC
• InChI: InChI=1S/C24H25ClN2O5S/c1-30-22(28)12-21(24(29)31-2)26-13-17-10-15-8-9-18(33-3)11-20(15)27-23(17)32-14-16-6-4-5-7-19(16)25/h4-11,21,26H,12-14H2,1-3H3
• InChIKey: KOROEFRXIFYJEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl 2-[({2-[(2-chlorophenyl)methoxy]-7-(methylsulfanyl)quinolin-3-yl}methyl)amino]butanedioate
• IUPAC传统名: 1,4-dimethyl 2-[({2-[(2-chlorophenyl)methoxy]-7-(methylsulfanyl)quinolin-3-yl}methyl)amino]butanedioate
• 别名: dimethyl N-{[2-[(2-chlorobenzyl)oxy]-7-(methylthio)-3-quinolinyl]methyl}aspartate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.7266054
• LogD (pH = 7.4): 4.7787867
• Log P: 4.7794943
• 摩尔折射率: 128.3324 cm^3
• 极化性: 51.750336 Å^3
• 极化表面积: 86.75 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.87
• LOG S: -5.66
• 极化表面积: 86.75 Å^2
• 可自由旋转的化学键: 9