N-(2-methoxyethyl)-5-[1-(5-methyl-1,3,4-oxadiazole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 481992
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: c1(C(=O)N2C(c3sc(C(=O)NCCOC)cc3)CCC2)nnc(o1)C
• Canonical SMILES: COCCNC(=O)c1ccc(s1)C1CCCN1C(=O)c1nnc(o1)C
• InChI: InChI=1S/C16H20N4O4S/c1-10-18-19-15(24-10)16(22)20-8-3-4-11(20)12-5-6-13(25-12)14(21)17-7-9-23-2/h5-6,11H,3-4,7-9H2,1-2H3,(H,17,21)
• InChIKey: OFEXXZFABKAHKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-5-[1-(5-methyl-1,3,4-oxadiazole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-5-[1-(5-methyl-1,3,4-oxadiazole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-(2-methoxyethyl)-5-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.919933
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.015986858
• LogD (pH = 7.4): 0.015986767
• Log P: 0.015986882
• 摩尔折射率: 93.2897 cm^3
• 极化性: 34.196064 Å^3
• 极化表面积: 97.56 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: -0.53
• LOG S: -2.72
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6