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

• ChemBase编号: 845492
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: n1c(noc1CN1C(c2sc(C(=O)N)cc2)CCC1)c1ccccc1
• Canonical SMILES: NC(=O)c1ccc(s1)C1CCCN1Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H18N4O2S/c19-17(23)15-9-8-14(25-15)13-7-4-10-22(13)11-16-20-18(21-24-16)12-5-2-1-3-6-12/h1-3,5-6,8-9,13H,4,7,10-11H2,(H2,19,23)
• InChIKey: QZFNUVBGAOGHNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.492631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0580747
• LogD (pH = 7.4): 3.194405
• Log P: 3.2713344
• 摩尔折射率: 107.5311 cm^3
• 极化性: 36.82725 Å^3
• 极化表面积: 85.25 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: 2.15
• LOG S: -3.62
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5