5-{[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 755046
• 分子式: C22H19N5O3
• 平均质量: 401.41796
• 单一同位素质量: 401.14878949
• SMILES: c12c(noc1CCN(C2)Cc1nc(no1)C(=O)N)c1ccc(cc1)c1ccccc1
• Canonical SMILES: NC(=O)c1noc(n1)CN1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H19N5O3/c23-21(28)22-24-19(30-26-22)13-27-11-10-18-17(12-27)20(25-29-18)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9H,10-13H2,(H2,23,28)
• InChIKey: ILQWUTYNJUQWGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-[(3-biphenyl-4-yl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)methyl]-1,2,4-oxadiazole-3-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.94
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.6357112
• LogD (pH = 7.4): 2.9582524
• Log P: 2.9644015
• 摩尔折射率: 112.5356 cm^3
• 极化性: 43.83271 Å^3
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.18339
• 质子受体: 5