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

• ChemBase编号: 612634
• 分子式: C20H26N2O5S
• 平均质量: 406.49584
• 单一同位素质量: 406.15624294
• SMILES: S1(=O)(=O)CC(N(Cc2nc(oc2C)c2cc(c(cc2)OC)OC)CC=C)CC1
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)Cc1nc(oc1C)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C20H26N2O5S/c1-5-9-22(16-8-10-28(23,24)13-16)12-17-14(2)27-20(21-17)15-6-7-18(25-3)19(11-15)26-4/h5-7,11,16H,1,8-10,12-13H2,2-4H3
• InChIKey: JNIOEGMFTHNFAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(3,4-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-(3,4-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-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}tetrahydro-3-thiophenamine 1,1-dioxide

理论计算性质

Provided by Chembridge

• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 0
• Log P: 1.35
• LOG S: -1.55

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.166213
• LogD (pH = 7.4): 1.3552965
• Log P: 1.3583283
• 摩尔折射率: 117.6793 cm^3
• 极化性: 42.859394 Å^3
• 极化表面积: 81.87 Å^2