5-methoxy-2-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-4H-pyran-4-one

• ChemBase编号: 654234
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: n1c(onc1c1ccccc1)C1N(Cc2cc(=O)c(co2)OC)CCC1
• Canonical SMILES: COc1coc(cc1=O)CN1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H19N3O4/c1-24-17-12-25-14(10-16(17)23)11-22-9-5-8-15(22)19-20-18(21-26-19)13-6-3-2-4-7-13/h2-4,6-7,10,12,15H,5,8-9,11H2,1H3
• InChIKey: NXDQVISZGGHUTB-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)pyrrolidin-1-yl]methyl}-4H-pyran-4-one
• IUPAC传统名: 5-methoxy-2-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}pyran-4-one
• 别名: 5-methoxy-2-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]methyl}-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): 2.490961
• LogD (pH = 7.4): 2.9104984
• Log P: 2.9196084
• 摩尔折射率: 108.9968 cm^3
• 极化性: 37.025654 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.03
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 5