N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-2-(thiophen-2-yl)acetamide

• ChemBase编号: 577954
• 分子式: C14H17N3O3S
• 平均质量: 307.36808
• 单一同位素质量: 307.09906242
• SMILES: n1c(onc1CCNC(=O)Cc1sccc1)C1OCCC1
• Canonical SMILES: O=C(Cc1cccs1)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C14H17N3O3S/c18-13(9-10-3-2-8-21-10)15-6-5-12-16-14(20-17-12)11-4-1-7-19-11/h2-3,8,11H,1,4-7,9H2,(H,15,18)
• InChIKey: SHCFPBHIYNFADM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-2-(thiophen-2-yl)acetamide
• 别名: N-{2-[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.750124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7097037
• LogD (pH = 7.4): 1.7097037
• Log P: 1.7097037
• 摩尔折射率: 78.5936 cm^3
• 极化性: 29.691486 Å^3
• 极化表面积: 77.25 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: 1
• Log P: -0.24
• LOG S: -2.55
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6