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

• ChemBase编号: 630356
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: n1c(noc1CCNC(=O)c1sc(cc1)C1OCCC1)c1cnccc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H18N4O3S/c23-18(15-6-5-14(26-15)13-4-2-10-24-13)20-9-7-16-21-17(22-25-16)12-3-1-8-19-11-12/h1,3,5-6,8,11,13H,2,4,7,9-10H2,(H,20,23)
• InChIKey: GLGCDSRCMVLPKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolan-2-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}thiophene-2-carboxamide
• IUPAC传统名: 5-(oxolan-2-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}thiophene-2-carboxamide
• 别名: N-{2-[3-(3-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): 2.338215
• LogD (pH = 7.4): 2.3439276
• Log P: 2.344001
• 摩尔折射率: 107.9947 cm^3
• 极化性: 36.987827 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: 1.96
• LOG S: -3.58
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6