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

• ChemBase编号: 336360
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: n1c(noc1CCNC(=O)c1sc(cc1)C1OCCC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H19N3O3S/c23-19(16-9-8-15(26-16)14-7-4-12-24-14)20-11-10-17-21-18(22-25-17)13-5-2-1-3-6-13/h1-3,5-6,8-9,14H,4,7,10-12H2,(H,20,23)
• InChIKey: VUYJPEHRFVWNLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolan-2-yl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-(oxolan-2-yl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]thiophene-2-carboxamide
• 别名: N-[2-(3-phenyl-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.577768
• LogD (pH = 7.4): 3.577768
• Log P: 3.5777683
• 摩尔折射率: 110.1516 cm^3
• 极化性: 37.84969 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: 3.03
• LOG S: -4.48
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6