3-({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)-1λ6-thiolane-1,1-dione

• ChemBase编号: 590800
• 分子式: C14H17N3O3S
• 平均质量: 307.36808
• 单一同位素质量: 307.09906242
• SMILES: S1(=O)(=O)CC(NCc2nc(no2)c2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1c1noc(n1)CNC1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H17N3O3S/c1-10-4-2-3-5-12(10)14-16-13(20-17-14)8-15-11-6-7-21(18,19)9-11/h2-5,11,15H,6-9H2,1H3
• InChIKey: RJPGGLRIWVXDPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)-1λ^6-thiolane-1,1-dione
• 别名: (1,1-dioxidotetrahydro-3-thienyl){[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.52095646
• LogD (pH = 7.4): 1.1658516
• Log P: 1.1852134
• 摩尔折射率: 90.2524 cm^3
• 极化性: 31.678658 Å^3
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.04
• LOG S: -0.4
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 4