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

• ChemBase编号: 779146
• 分子式: C19H17N3O5
• 平均质量: 367.35538
• 单一同位素质量: 367.11682066
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2cc(=O)c(co2)OC)CCC1
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H17N3O5/c1-25-16-11-26-15(10-14(16)23)19(24)22-9-5-8-13(22)18-20-17(21-27-18)12-6-3-2-4-7-12/h2-4,6-7,10-11,13H,5,8-9H2,1H3
• InChIKey: JXJXIUFWHVLYHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3501837
• LogD (pH = 7.4): 2.3501837
• Log P: 2.3501837
• 摩尔折射率: 108.8281 cm^3
• 极化性: 36.75048 Å^3
• 极化表面积: 94.76 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: 7
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.75
• 极化表面积: 98.67 Å^2
• 可自由旋转的化学键: 4