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

• ChemBase编号: 397101
• 分子式: C18H20F2N2O3S
• 平均质量: 382.4248064
• 单一同位素质量: 382.11626995
• SMILES: c1(nc(c(o1)C)CN(C1CS(=O)(=O)CC1)CC=C)c1c(ccc(c1)F)F
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)Cc1nc(oc1C)c1cc(F)ccc1F
• InChI: InChI=1S/C18H20F2N2O3S/c1-3-7-22(14-6-8-26(23,24)11-14)10-17-12(2)25-18(21-17)15-9-13(19)4-5-16(15)20/h3-5,9,14H,1,6-8,10-11H2,2H3
• InChIKey: GVMRSBGEQPKFLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(prop-2-en-1-yl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(prop-2-en-1-yl)amino)-1λ^6-thiolane-1,1-dione
• 别名: N-allyl-N-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}tetrahydro-3-thiophenamine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7755132
• LogD (pH = 7.4): 1.9562078
• Log P: 1.9590747
• 摩尔折射率: 105.1857 cm^3
• 极化性: 37.221043 Å^3
• 极化表面积: 63.41 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: 5
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.46
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 6