methyl 2-[({2-[(2-chloroprop-2-en-1-yl)oxy]-7-fluoroquinolin-3-yl}methyl)amino]-4-(methylsulfanyl)butanoate

• ChemBase编号: 630609
• 分子式: C19H22ClFN2O3S
• 平均质量: 412.9059832
• 单一同位素质量: 412.10236947
• SMILES: n1c(c(cc2c1cc(cc2)F)CNC(C(=O)OC)CCSC)OCC(=C)Cl
• Canonical SMILES: CSCCC(C(=O)OC)NCc1cc2ccc(cc2nc1OCC(=C)Cl)F
• InChI: InChI=1S/C19H22ClFN2O3S/c1-12(20)11-26-18-14(8-13-4-5-15(21)9-17(13)23-18)10-22-16(6-7-27-3)19(24)25-2/h4-5,8-9,16,22H,1,6-7,10-11H2,2-3H3
• InChIKey: CUCZYODYNVYFHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[({2-[(2-chloroprop-2-en-1-yl)oxy]-7-fluoroquinolin-3-yl}methyl)amino]-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl 2-[({2-[(2-chloroprop-2-en-1-yl)oxy]-7-fluoroquinolin-3-yl}methyl)amino]-4-(methylsulfanyl)butanoate
• 别名: methyl N-({2-[(2-chloro-2-propen-1-yl)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): 3.8692718
• LogD (pH = 7.4): 4.077401
• Log P: 4.0808206
• 摩尔折射率: 106.5356 cm^3
• 极化性: 42.638294 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.77
• LOG S: -5.29
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 9