5-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase编号: 714594
• 分子式: C18H17N5O4
• 平均质量: 367.35868
• 单一同位素质量: 367.12805405
• SMILES: c12c(noc1CCN(C2)C(=O)CCc1nc(no1)c1ccccc1)C(=O)N
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)C(=O)N)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H17N5O4/c19-17(25)16-12-10-23(9-8-13(12)26-21-16)15(24)7-6-14-20-18(22-27-14)11-4-2-1-3-5-11/h1-5H,6-10H2,(H2,19,25)
• InChIKey: JRDVQYATTWNXFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: 5-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.703485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8915807
• LogD (pH = 7.4): 0.89156693
• Log P: 0.89158094
• 摩尔折射率: 107.0933 cm^3
• 极化性: 35.75705 Å^3
• 极化表面积: 128.35 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: 7
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.19
• 极化表面积: 128.35 Å^2
• 可自由旋转的化学键: 5