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

• ChemBase编号: 461314
• 分子式: C20H26N2O5S
• 平均质量: 406.49584
• 单一同位素质量: 406.15624294
• SMILES: c1(nc(c(o1)C)CN(C1CS(=O)(=O)CC1)CC=C)c1c(ccc(c1)OC)OC
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)Cc1nc(oc1C)c1cc(OC)ccc1OC
• InChI: InChI=1S/C20H26N2O5S/c1-5-9-22(15-8-10-28(23,24)13-15)12-18-14(2)27-20(21-18)17-11-16(25-3)6-7-19(17)26-4/h5-7,11,15H,1,8-10,12-13H2,2-4H3
• InChIKey: KWUBJMIPYRUUFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(2,5-dimethoxyphenyl)-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-dimethoxyphenyl)-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-dimethoxyphenyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.172362
• LogD (pH = 7.4): 1.3554153
• Log P: 1.3583283
• 摩尔折射率: 117.6793 cm^3
• 极化性: 42.86409 Å^3
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.14
• LOG S: -1.49
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 6