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

• ChemBase编号: 773560
• 分子式: C14H12N4O3
• 平均质量: 284.27008
• 单一同位素质量: 284.09094026
• SMILES: n1c(noc1CN(C(=O)c1cocc1)C)c1ccncc1
• Canonical SMILES: CN(C(=O)c1cocc1)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C14H12N4O3/c1-18(14(19)11-4-7-20-9-11)8-12-16-13(17-21-12)10-2-5-15-6-3-10/h2-7,9H,8H2,1H3
• InChIKey: GNIXZMUHADYRBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}furan-3-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}furan-3-carboxamide
• 别名: N-methyl-N-{[3-(4-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): 1.2357016
• LogD (pH = 7.4): 1.2362437
• Log P: 1.2362506
• 摩尔折射率: 85.2531 cm^3
• 极化性: 27.858187 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: 1.18
• LOG S: -2.28
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 4