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

• ChemBase编号: 715840
• 分子式: C15H19N3O4S
• 平均质量: 337.39406
• 单一同位素质量: 337.1096271
• SMILES: S1(=O)(=O)CC(CC1)CNCc1nc(no1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CNCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H19N3O4S/c1-21-13-4-2-12(3-5-13)15-17-14(22-18-15)9-16-8-11-6-7-23(19,20)10-11/h2-5,11,16H,6-10H2,1H3
• InChIKey: QMANZTDERIZGFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.84368044
• LogD (pH = 7.4): 0.4840698
• Log P: 0.6157407
• 摩尔折射率: 97.0716 cm^3
• 极化性: 34.29048 Å^3
• 极化表面积: 94.32 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: 7
• 质子供体: 1
• Log P: 0.97
• LOG S: -1.48
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 6