N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

• ChemBase编号: 715983
• 分子式: C15H15N3O4S
• 平均质量: 333.3623
• 单一同位素质量: 333.07832698
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)CCc1nc(no1)c1ccccc1
• Canonical SMILES: O=C(NC1C=CS(=O)(=O)C1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C15H15N3O4S/c19-13(16-12-8-9-23(20,21)10-12)6-7-14-17-15(18-22-14)11-4-2-1-3-5-11/h1-5,8-9,12H,6-7,10H2,(H,16,19)
• InChIKey: UEMUGOPNYUUCCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.281086
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7641822
• LogD (pH = 7.4): 0.7641818
• Log P: 0.76418227
• 摩尔折射率: 94.5992 cm^3
• 极化性: 33.074635 Å^3
• 极化表面积: 102.16 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: 6
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.04
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 5