3-({[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(prop-2-en-1-yl)amino)-1λ6-thiolane-1,1-dione

• ChemBase编号: 816657
• 分子式: C20H24N2O6S
• 平均质量: 420.47936
• 单一同位素质量: 420.1355075
• SMILES: S1(=O)(=O)CC(N(Cc2nc(oc2C)c2cc3c(c(c2)OC)OCO3)CC=C)CC1
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)Cc1nc(oc1C)c1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C20H24N2O6S/c1-4-6-22(15-5-7-29(23,24)11-15)10-16-13(2)28-20(21-16)14-8-17(25-3)19-18(9-14)26-12-27-19/h4,8-9,15H,1,5-7,10-12H2,2-3H3
• InChIKey: YMGUXIHVKQQIFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-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-(7-methoxy-2H-1,3-benzodioxol-5-yl)-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-(7-methoxy-1,3-benzodioxol-5-yl)-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.9481575
• LogD (pH = 7.4): 1.1362214
• Log P: 1.1392331
• 摩尔折射率: 116.983 cm^3
• 极化性: 42.84123 Å^3
• 极化表面积: 91.1 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: 8
• 质子供体: 0
• Log P: 1.28
• LOG S: -1.14
• 极化表面积: 91.1 Å^2
• 可自由旋转的化学键: 6