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

• ChemBase编号: 663178
• 分子式: C15H18N2O3S
• 平均质量: 306.38002
• 单一同位素质量: 306.10381345
• SMILES: S1(=O)(=O)CC(Cc2ccc(c3nnc(o3)C)cc2)CCC1
• Canonical SMILES: Cc1nnc(o1)c1ccc(cc1)CC1CCCS(=O)(=O)C1
• InChI: InChI=1S/C15H18N2O3S/c1-11-16-17-15(20-11)14-6-4-12(5-7-14)9-13-3-2-8-21(18,19)10-13/h4-7,13H,2-3,8-10H2,1H3
• InChIKey: RKDBLONBBIFJAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl}-1λ^6-thiane-1,1-dione
• IUPAC传统名: 3-{[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl}-1λ^6-thiane-1,1-dione
• 别名: 2-{4-[(1,1-dioxidotetrahydro-2H-thiopyran-3-yl)methyl]phenyl}-5-methyl-1,3,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9263928
• LogD (pH = 7.4): 0.926393
• Log P: 0.926393
• 摩尔折射率: 92.1445 cm^3
• 极化性: 31.984474 Å^3
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.15
• LOG S: -1.56
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 3