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

• ChemBase编号: 475682
• 分子式: C19H16N4O3
• 平均质量: 348.35534
• 单一同位素质量: 348.12224039
• SMILES: c1(C(=O)N(Cc2nc(no2)c2ccncc2)C)oc2c(c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)cc(o2)C(=O)N(Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C19H16N4O3/c1-12-3-4-15-14(9-12)10-16(25-15)19(24)23(2)11-17-21-18(22-26-17)13-5-7-20-8-6-13/h3-10H,11H2,1-2H3
• InChIKey: SGFBQOKDGKLRJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7064335
• LogD (pH = 7.4): 2.7069755
• Log P: 2.7069824
• 摩尔折射率: 106.4995 cm^3
• 极化性: 37.077637 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: 1.9
• LOG S: -3.36
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 4