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

• ChemBase编号: 780427
• 分子式: C22H24N2O3S
• 平均质量: 396.50256
• 单一同位素质量: 396.15076364
• SMILES: c1(nc(c(o1)C)CN(C1CS(=O)(=O)CC1)CC=C)c1c2c(ccc1)cccc2
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)Cc1nc(oc1C)c1cccc2c1cccc2
• InChI: InChI=1S/C22H24N2O3S/c1-3-12-24(18-11-13-28(25,26)15-18)14-21-16(2)27-22(23-21)20-10-6-8-17-7-4-5-9-19(17)20/h3-10,18H,1,11-15H2,2H3
• InChIKey: PRVDLTMHYXFVJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[5-methyl-2-(naphthalen-1-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-(naphthalen-1-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-(1-naphthyl)-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): 2.472968
• LogD (pH = 7.4): 2.6601534
• Log P: 2.6631477
• 摩尔折射率: 121.2031 cm^3
• 极化性: 45.332443 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: 2.79
• LOG S: -2.87
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 6