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

• ChemBase编号: 758050
• 分子式: C17H22N2O4S
• 平均质量: 350.43258
• 单一同位素质量: 350.13002819
• SMILES: S1(=O)(=O)CC(N(Cc2nc(oc2C)c2oc(cc2)C)CC=C)CC1
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)Cc1nc(oc1C)c1ccc(o1)C
• InChI: InChI=1S/C17H22N2O4S/c1-4-8-19(14-7-9-24(20,21)11-14)10-15-13(3)23-17(18-15)16-6-5-12(2)22-16/h4-6,14H,1,7-11H2,2-3H3
• InChIKey: KRNLRZWCZXZAOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}(prop-2-en-1-yl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}(prop-2-en-1-yl)amino)-1λ^6-thiolane-1,1-dione
• 别名: N-allyl-N-{[5-methyl-2-(5-methyl-2-furyl)-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): 0.7577133
• LogD (pH = 7.4): 0.9307594
• Log P: 0.93347883
• 摩尔折射率: 102.2935 cm^3
• 极化性: 36.47627 Å^3
• 极化表面积: 76.55 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: 6
• 质子供体: 0
• Log P: 1.5
• LOG S: -1.74
• 极化表面积: 76.55 Å^2
• 可自由旋转的化学键: 6