1-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-phenylethane-1,2-dione

• ChemBase编号: 669158
• 分子式: C21H18N2O4
• 平均质量: 362.37862
• 单一同位素质量: 362.12665707
• SMILES: c12c(noc2CCN(C(=O)C(=O)c2ccccc2)C1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C21H18N2O4/c1-26-16-9-5-8-15(12-16)19-17-13-23(11-10-18(17)27-22-19)21(25)20(24)14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3
• InChIKey: DGFAYSTXLXXFBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-phenylethane-1,2-dione
• IUPAC传统名: 1-[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-phenylethane-1,2-dione
• 别名: 2-[3-(3-methoxyphenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-2-oxo-1-phenylethanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8265078
• LogD (pH = 7.4): 2.826508
• Log P: 2.826508
• 摩尔折射率: 100.4508 cm^3
• 极化性: 39.102398 Å^3
• 极化表面积: 72.64 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: 5
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.38
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 3