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

• ChemBase编号: 658926
• 分子式: C17H22N2O3S2
• 平均质量: 366.49818
• 单一同位素质量: 366.10718457
• SMILES: S1(=O)(=O)CC(N(Cc2nc(c3sc(cc3)C)oc2C)CC=C)CC1
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)Cc1nc(oc1C)c1ccc(s1)C
• InChI: InChI=1S/C17H22N2O3S2/c1-4-8-19(14-7-9-24(20,21)11-14)10-15-13(3)22-17(18-15)16-6-5-12(2)23-16/h4-6,14H,1,7-11H2,2-3H3
• InChIKey: AVTHSFCPMIWMGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[5-methyl-2-(5-methylthiophen-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-methylthiophen-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-thienyl)-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): 1.9138842
• LogD (pH = 7.4): 2.0938272
• Log P: 2.0966797
• 摩尔折射率: 106.6991 cm^3
• 极化性: 38.260994 Å^3
• 极化表面积: 63.41 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: 5
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.45
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 6