2-{5-[1-(thiophene-3-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase编号: 664553
• 分子式: C16H14N4O2S
• 平均质量: 326.37296
• 单一同位素质量: 326.08374671
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)c2cscc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccn1)c1cscc1
• InChI: InChI=1S/C16H14N4O2S/c21-16(11-6-9-23-10-11)20-8-3-5-13(20)15-18-14(19-22-15)12-4-1-2-7-17-12/h1-2,4,6-7,9-10,13H,3,5,8H2
• InChIKey: YVZQJOHYEIJQDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(thiophene-3-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC传统名: 2-{5-[1-(thiophene-3-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• 别名: 2-{5-[1-(3-thienylcarbonyl)-2-pyrrolidinyl]-1,2,4-oxadiazol-3-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7306812
• LogD (pH = 7.4): 2.7306812
• Log P: 2.7306812
• 摩尔折射率: 96.7598 cm^3
• 极化性: 32.59982 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.54
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3