N-(4-methoxyphenyl)-2-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}acetamide

• ChemBase编号: 359982
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c12c(noc1CCN(C2)CC(=O)Nc1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)NC(=O)CN1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C21H21N3O3/c1-26-17-9-7-16(8-10-17)22-20(25)14-24-12-11-19-18(13-24)21(23-27-19)15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H,22,25)
• InChIKey: YYVHZSFXKXXFPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxyphenyl)-2-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}acetamide
• IUPAC传统名: N-(4-methoxyphenyl)-2-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}acetamide
• 别名: N-(4-methoxyphenyl)-2-(3-phenyl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.987858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8106298
• LogD (pH = 7.4): 2.7527375
• Log P: 2.7980657
• 摩尔折射率: 104.9295 cm^3
• 极化性: 40.495804 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.35
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5