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

• ChemBase编号: 666639
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c1(sc(C(=O)NCCc2nc(no2)CC)cc1)C1N(C(C)C)CCC1
• Canonical SMILES: CCc1noc(n1)CCNC(=O)c1ccc(s1)C1CCCN1C(C)C
• InChI: InChI=1S/C18H26N4O2S/c1-4-16-20-17(24-21-16)9-10-19-18(23)15-8-7-14(25-15)13-6-5-11-22(13)12(2)3/h7-8,12-13H,4-6,9-11H2,1-3H3,(H,19,23)
• InChIKey: QVRPMNKCMLZJSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5-[1-(propan-2-yl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5-(1-isopropylpyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5-(1-isopropyl-2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.947754
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29546046
• LogD (pH = 7.4): 2.0654964
• Log P: 3.2636104
• 摩尔折射率: 100.1348 cm^3
• 极化性: 37.54405 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.95
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7