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

• ChemBase编号: 587777
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: c1(C(=O)N(Cc2nc(no2)c2cnccc2)C)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N(Cc1onc(n1)c1cccnc1)C)C
• InChI: InChI=1S/C16H16N4O3/c1-10-7-13(11(2)22-10)16(21)20(3)9-14-18-15(19-23-14)12-5-4-6-17-8-12/h4-8H,9H2,1-3H3
• InChIKey: AXKUMUNDGFRMOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5435246
• LogD (pH = 7.4): 1.5492272
• Log P: 1.5493006
• 摩尔折射率: 95.5525 cm^3
• 极化性: 31.376184 Å^3
• 极化表面积: 85.26 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: 6
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.43
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 4