1-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-phenylprop-2-yn-1-one

• ChemBase编号: 614857
• 分子式: C22H18N2O3
• 平均质量: 358.38992
• 单一同位素质量: 358.13174245
• SMILES: c12c(noc1CCN(C2)C(=O)C#Cc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)C(=O)C#Cc1ccccc1
• InChI: InChI=1S/C22H18N2O3/c1-26-18-9-5-8-17(14-18)22-19-15-24(13-12-20(19)27-23-22)21(25)11-10-16-6-3-2-4-7-16/h2-9,14H,12-13,15H2,1H3
• InChIKey: SFNJITTVWGRGPV-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]-3-phenylprop-2-yn-1-one
• IUPAC传统名: 1-[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-phenylprop-2-yn-1-one
• 别名: 3-(3-methoxyphenyl)-5-(3-phenyl-2-propynoyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4882243
• LogD (pH = 7.4): 3.4882245
• Log P: 3.4882245
• 摩尔折射率: 100.6434 cm^3
• 极化性: 39.794712 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -5.2
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3