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

• ChemBase编号: 660745
• 分子式: C20H16N4O3
• 平均质量: 360.36604
• 单一同位素质量: 360.12224039
• SMILES: n1c(noc1CN(C(=O)c1ccc(c2occc2)cc1)C)c1ncccc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1ccco1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C20H16N4O3/c1-24(13-18-22-19(23-27-18)16-5-2-3-11-21-16)20(25)15-9-7-14(8-10-15)17-6-4-12-26-17/h2-12H,13H2,1H3
• InChIKey: FHLGKNLHEUSAOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1559455
• LogD (pH = 7.4): 3.1559455
• Log P: 3.1559455
• 摩尔折射率: 109.8948 cm^3
• 极化性: 38.75137 Å^3
• 极化表面积: 85.26 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: 6
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.63
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5