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

• ChemBase编号: 560832
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: S1(=O)(=O)CC(N(Cc2nc(on2)c2ccccc2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C15H19N3O3S/c1-2-18(13-8-9-22(19,20)11-13)10-14-16-15(21-17-14)12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3
• InChIKey: KYGFENWCBMFJDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3620687
• LogD (pH = 7.4): 1.4420257
• Log P: 1.4431465
• 摩尔折射率: 95.1287 cm^3
• 极化性: 33.59175 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.58
• LOG S: -1.89
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5