5-methoxy-2-{[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-4H-pyran-4-one

• ChemBase编号: 678738
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: c12c(noc1CCN(C2)Cc1cc(=O)c(co1)OC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)Cc1occ(c(=O)c1)OC
• InChI: InChI=1S/C20H20N2O5/c1-24-14-5-3-4-13(8-14)20-16-11-22(7-6-18(16)27-21-20)10-15-9-17(23)19(25-2)12-26-15/h3-5,8-9,12H,6-7,10-11H2,1-2H3
• InChIKey: ZQGWBULCQRYBTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-{[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-4H-pyran-4-one
• IUPAC传统名: 5-methoxy-2-{[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyran-4-one
• 别名: 5-methoxy-2-{[3-(3-methoxyphenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]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): 1.4093343
• LogD (pH = 7.4): 2.0003285
• Log P: 2.016703
• 摩尔折射率: 102.3232 cm^3
• 极化性: 39.1614 Å^3
• 极化表面积: 74.03 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: 1.41
• LOG S: -2.08
• 极化表面积: 77.94 Å^2
• 可自由旋转的化学键: 5