methyl 2-[({2-[(2-chlorophenyl)methoxy]-7-fluoroquinolin-3-yl}methyl)amino]-4-(methylsulfanyl)butanoate

• ChemBase编号: 724071
• 分子式: C23H24ClFN2O3S
• 平均质量: 462.9646632
• 单一同位素质量: 462.11801954
• SMILES: n1c(c(cc2c1cc(cc2)F)CNC(C(=O)OC)CCSC)OCc1c(Cl)cccc1
• Canonical SMILES: CSCCC(C(=O)OC)NCc1cc2ccc(cc2nc1OCc1ccccc1Cl)F
• InChI: InChI=1S/C23H24ClFN2O3S/c1-29-23(28)20(9-10-31-2)26-13-17-11-15-7-8-18(25)12-21(15)27-22(17)30-14-16-5-3-4-6-19(16)24/h3-8,11-12,20,26H,9-10,13-14H2,1-2H3
• InChIKey: GIANDDPPXSGIQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[({2-[(2-chlorophenyl)methoxy]-7-fluoroquinolin-3-yl}methyl)amino]-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl 2-[({2-[(2-chlorophenyl)methoxy]-7-fluoroquinolin-3-yl}methyl)amino]-4-(methylsulfanyl)butanoate
• 别名: methyl N-({2-[(2-chlorobenzyl)oxy]-7-fluoro-3-quinolinyl}methyl)methioninate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.229693
• LogD (pH = 7.4): 5.4379044
• Log P: 5.441325
• 摩尔折射率: 122.0741 cm^3
• 极化性: 48.811306 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.87
• LOG S: -6.17
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 9