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

• ChemBase编号: 445154
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: n1c(noc1CN(C(=O)c1cc(c2oc(cc2)C)ccc1)C)c1ccncc1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)C(=O)N(Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C21H18N4O3/c1-14-6-7-18(27-14)16-4-3-5-17(12-16)21(26)25(2)13-19-23-20(24-28-19)15-8-10-22-11-9-15/h3-12H,13H2,1-2H3
• InChIKey: WWVYLGYXIPBLAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(5-methylfuran-2-yl)-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• IUPAC传统名: N-methyl-3-(5-methylfuran-2-yl)-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• 别名: N-methyl-3-(5-methyl-2-furyl)-N-{[3-(4-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): 2.9248083
• LogD (pH = 7.4): 2.9253504
• Log P: 2.9253573
• 摩尔折射率: 115.4165 cm^3
• 极化性: 40.504932 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: 2.91
• LOG S: -4.42
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5