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

• ChemBase编号: 366769
• 分子式: C20H16N4O2S
• 平均质量: 376.43164
• 单一同位素质量: 376.09939677
• SMILES: n1c(onc1c1ncccc1)[C@H]1N(C(=O)c2cc3c(scc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)c1ccccn1)c1ccc2c(c1)ccs2
• InChI: InChI=1S/C20H16N4O2S/c25-20(14-6-7-17-13(12-14)8-11-27-17)24-10-3-5-16(24)19-22-18(23-26-19)15-4-1-2-9-21-15/h1-2,4,6-9,11-12,16H,3,5,10H2/t16-/m0/s1
• InChIKey: FMXMBIVDIPPRLQ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(2S)-1-(1-benzothiophene-5-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC传统名: 2-{5-[(2S)-1-(1-benzothiophene-5-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• 别名: 2-{5-[(2S)-1-(1-benzothien-5-ylcarbonyl)-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): 3.8524811
• LogD (pH = 7.4): 3.8524811
• Log P: 3.8524811
• 摩尔折射率: 112.9941 cm^3
• 极化性: 40.05563 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: 3.18
• LOG S: -4.66
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3