(5R)-5-[3-(2-phenoxypyridin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one

• ChemBase编号: 526062
• 分子式: C17H14N4O3
• 平均质量: 322.31806
• 单一同位素质量: 322.10659033
• SMILES: n1c(noc1[C@@H]1NC(=O)CC1)c1c(Oc2ccccc2)nccc1
• Canonical SMILES: O=C1CC[C@@H](N1)c1onc(n1)c1cccnc1Oc1ccccc1
• InChI: InChI=1S/C17H14N4O3/c22-14-9-8-13(19-14)17-20-15(21-24-17)12-7-4-10-18-16(12)23-11-5-2-1-3-6-11/h1-7,10,13H,8-9H2,(H,19,22)/t13-/m1/s1
• InChIKey: OVPGOJZIMRTVHC-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (5R)-5-[3-(2-phenoxypyridin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
• IUPAC传统名: (5R)-5-[3-(2-phenoxypyridin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
• 别名: (5S)-5-[3-(2-phenoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 10.622003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5286837
• LogD (pH = 7.4): 2.5284564
• Log P: 2.5286946
• 摩尔折射率: 96.3674 cm^3
• 极化性: 33.023235 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.01
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 4