5-methoxy-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}furan-2-carboxamide

• ChemBase编号: 517809
• 分子式: C15H14N4O4
• 平均质量: 314.29606
• 单一同位素质量: 314.10150495
• SMILES: n1c(noc1CN(C(=O)c1oc(cc1)OC)C)c1ncccc1
• Canonical SMILES: COc1ccc(o1)C(=O)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C15H14N4O4/c1-19(15(20)11-6-7-13(21-2)22-11)9-12-17-14(18-23-12)10-5-3-4-8-16-10/h3-8H,9H2,1-2H3
• InChIKey: ZFDINKODBRHZHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-methoxy-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}furan-2-carboxamide
• 别名: 5-methoxy-N-methyl-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-2-furamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2778833
• LogD (pH = 7.4): 1.2778833
• Log P: 1.2778833
• 摩尔折射率: 90.4751 cm^3
• 极化性: 30.42312 Å^3
• 极化表面积: 94.49 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: 0
• Log P: 1.83
• LOG S: -3.06
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 5