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

• ChemBase编号: 457055
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: c12c(noc1CCN(C2)Cc1nc(no1)C(=O)N)c1c2c(ccc1)cccc2
• Canonical SMILES: NC(=O)c1noc(n1)CN1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C20H17N5O3/c21-19(26)20-22-17(28-24-20)11-25-9-8-16-15(10-25)18(23-27-16)14-7-3-5-12-4-1-2-6-13(12)14/h1-7H,8-11H2,(H2,21,26)
• InChIKey: QCBHPWHXEWVJAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.18339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.85031
• LogD (pH = 7.4): 2.2981982
• Log P: 2.3083172
• 摩尔折射率: 103.8496 cm^3
• 极化性: 40.39428 Å^3
• 极化表面积: 111.28 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: 7
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.4
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 4