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

• ChemBase编号: 845956
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: n1c(noc1C)c1ccc(CNC(=O)c2sc(cc2)C2OCCC2)cc1
• Canonical SMILES: Cc1onc(n1)c1ccc(cc1)CNC(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C19H19N3O3S/c1-12-21-18(22-25-12)14-6-4-13(5-7-14)11-20-19(23)17-9-8-16(26-17)15-3-2-10-24-15/h4-9,15H,2-3,10-11H2,1H3,(H,20,23)
• InChIKey: CORQWICNYJIAPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.814853
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.428605
• LogD (pH = 7.4): 3.428605
• Log P: 3.4286053
• 摩尔折射率: 110.5659 cm^3
• 极化性: 37.76861 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.29
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5