2-(benzyloxy)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase编号: 327579
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)COCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccn1)COCc1ccccc1
• InChI: InChI=1S/C20H20N4O3/c25-18(14-26-13-15-7-2-1-3-8-15)24-12-6-10-17(24)20-22-19(23-27-20)16-9-4-5-11-21-16/h1-5,7-9,11,17H,6,10,12-14H2
• InChIKey: FHGNZZDZTXXCQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(benzyloxy)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethanone
• 别名: 2-(5-{1-[(benzyloxy)acetyl]-2-pyrrolidinyl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

JChem

• Acid pKa: 19.697021
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.759822
• LogD (pH = 7.4): 2.759822
• Log P: 2.759822
• 摩尔折射率: 110.0495 cm^3
• 极化性: 38.489403 Å^3
• 极化表面积: 81.35 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: 0
• Log P: 2.53
• LOG S: -4.02
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6