5-methoxy-2-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-4H-pyran-4-one

• ChemBase编号: 856941
• 分子式: C18H16N4O5
• 平均质量: 368.34344
• 单一同位素质量: 368.11206963
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)c2cc(=O)c(co2)OC)CCC1
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H16N4O5/c1-25-15-10-26-14(9-13(15)23)18(24)22-8-4-6-12(22)17-20-16(21-27-17)11-5-2-3-7-19-11/h2-3,5,7,9-10,12H,4,6,8H2,1H3
• InChIKey: PEBRNGLLCNWLBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-4H-pyran-4-one
• IUPAC传统名: 5-methoxy-2-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}pyran-4-one
• 别名: 5-methoxy-2-({2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}carbonyl)-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.5035297
• LogD (pH = 7.4): 1.5035298
• Log P: 1.5035298
• 摩尔折射率: 106.2992 cm^3
• 极化性: 35.904663 Å^3
• 极化表面积: 107.65 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: 8
• 质子供体: 0
• Log P: -0.47
• LOG S: -2.79
• 极化表面积: 111.56 Å^2
• 可自由旋转的化学键: 4