3-({[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(2-hydroxyethyl)amino)-1λ6-thiolane-1,1-dione

• ChemBase编号: 626267
• 分子式: C17H20F2N2O4S
• 平均质量: 386.4135064
• 单一同位素质量: 386.11118457
• SMILES: c1(nc(c(o1)C)CN(C1CS(=O)(=O)CC1)CCO)c1c(cc(cc1)F)F
• Canonical SMILES: OCCN(C1CCS(=O)(=O)C1)Cc1nc(oc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C17H20F2N2O4S/c1-11-16(9-21(5-6-22)13-4-7-26(23,24)10-13)20-17(25-11)14-3-2-12(18)8-15(14)19/h2-3,8,13,22H,4-7,9-10H2,1H3
• InChIKey: GNHBPPGGRDUHIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(2-hydroxyethyl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(2-hydroxyethyl)amino)-1λ^6-thiolane-1,1-dione
• 别名: 2-[{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(1,1-dioxidotetrahydro-3-thienyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.591887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.26605242
• LogD (pH = 7.4): 0.5329948
• Log P: 0.5377229
• 摩尔折射率: 102.3153 cm^3
• 极化性: 36.318 Å^3
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.63
• LOG S: -3.9
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 6