4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]butanamide

• ChemBase编号: 507625
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: c1(nc(on1)CCCC(=O)NCCc1nc(nc(c1)O)C)c1occc1
• Canonical SMILES: O=C(NCCc1cc(O)nc(n1)C)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C17H19N5O4/c1-11-19-12(10-15(24)20-11)7-8-18-14(23)5-2-6-16-21-17(22-26-16)13-4-3-9-25-13/h3-4,9-10H,2,5-8H2,1H3,(H,18,23)(H,19,20,24)
• InChIKey: OCMZEGGAPGSHST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]butanamide
• IUPAC传统名: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]butanamide
• 别名: 4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 12.007505
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0808375
• LogD (pH = 7.4): 2.08084
• Log P: 2.0808506
• 摩尔折射率: 103.5029 cm^3
• 极化性: 35.123497 Å^3
• 极化表面积: 127.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.46
• 极化表面积: 127.17 Å^2
• 可自由旋转的化学键: 8