5-(oxolan-2-yl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}thiophene-2-carboxamide

• ChemBase编号: 625959
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c1(nc(on1)CCNC(=O)c1sc(cc1)C1OCCC1)c1ncccc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H18N4O3S/c23-18(15-7-6-14(26-15)13-5-3-11-24-13)20-10-8-16-21-17(22-25-16)12-4-1-2-9-19-12/h1-2,4,6-7,9,13H,3,5,8,10-11H2,(H,20,23)
• InChIKey: ATIPXOVOJYCPIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolan-2-yl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}thiophene-2-carboxamide
• IUPAC传统名: 5-(oxolan-2-yl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}thiophene-2-carboxamide
• 别名: N-{2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.883023
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7311141
• LogD (pH = 7.4): 2.7311141
• Log P: 2.7311141
• 摩尔折射率: 107.6227 cm^3
• 极化性: 36.995636 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.22
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6