3-[({1-[(2-chlorophenyl)methyl]-7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl}methyl)amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 687691
• 分子式: C21H20ClFN2O3S
• 平均质量: 434.9115032
• 单一同位素质量: 434.08671941
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNC1CS(=O)(=O)CC1)Cc1c(Cl)cccc1
• Canonical SMILES: Fc1ccc2c(c1)n(Cc1ccccc1Cl)c(=O)c(c2)CNC1CCS(=O)(=O)C1
• InChI: InChI=1S/C21H20ClFN2O3S/c22-19-4-2-1-3-15(19)12-25-20-10-17(23)6-5-14(20)9-16(21(25)26)11-24-18-7-8-29(27,28)13-18/h1-6,9-10,18,24H,7-8,11-13H2
• InChIKey: MEDKPOIMSBJQQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[(2-chlorophenyl)methyl]-7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl}methyl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[({1-[(2-chlorophenyl)methyl]-7-fluoro-2-oxoquinolin-3-yl}methyl)amino]-1λ^6-thiolane-1,1-dione
• 别名: 1-(2-chlorobenzyl)-3-{[(1,1-dioxidotetrahydro-3-thienyl)amino]methyl}-7-fluoro-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19166546
• LogD (pH = 7.4): 1.8104607
• Log P: 2.1529896
• 摩尔折射率: 111.1438 cm^3
• 极化性: 43.33794 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.15
• 极化表面积: 68.17 Å^2
• 可自由旋转的化学键: 5