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

• ChemBase编号: 822700
• 分子式: C19H23FN2O4S
• 平均质量: 394.4603232
• 单一同位素质量: 394.13625645
• SMILES: S1(=O)(=O)CC(N(Cc2nc(oc2C)c2cc(c(cc2)F)OC)CC=C)CC1
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)Cc1nc(oc1C)c1ccc(c(c1)OC)F
• InChI: InChI=1S/C19H23FN2O4S/c1-4-8-22(15-7-9-27(23,24)12-15)11-17-13(2)26-19(21-17)14-5-6-16(20)18(10-14)25-3/h4-6,10,15H,1,7-9,11-12H2,2-3H3
• InChIKey: VLPRMYFFKNFATP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(4-fluoro-3-methoxyphenyl)-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-(4-fluoro-3-methoxyphenyl)-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-(4-fluoro-3-methoxyphenyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4670811
• LogD (pH = 7.4): 1.6556792
• Log P: 1.6587015
• 摩尔折射率: 111.4325 cm^3
• 极化性: 40.025497 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.66
• LOG S: -2.12
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 6