5-(oxolan-2-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 755349
• 分子式: C17H17N3O3S2
• 平均质量: 375.46518
• 单一同位素质量: 375.07113342
• SMILES: n1c(noc1CNC(=O)c1sc(cc1)C1OCCC1)Cc1sccc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C17H17N3O3S2/c21-17(14-6-5-13(25-14)12-4-1-7-22-12)18-10-16-19-15(20-23-16)9-11-3-2-8-24-11/h2-3,5-6,8,12H,1,4,7,9-10H2,(H,18,21)
• InChIKey: DCTXLLJJLRNUJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolan-2-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: 5-(oxolan-2-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}thiophene-2-carboxamide
• 别名: 5-(tetrahydrofuran-2-yl)-N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.445227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.260863
• LogD (pH = 7.4): 3.2608626
• Log P: 3.260863
• 摩尔折射率: 96.2773 cm^3
• 极化性: 35.84371 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: 1.81
• LOG S: -3.48
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6