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

• ChemBase编号: 651932
• 分子式: C20H18N4O4
• 平均质量: 378.38132
• 单一同位素质量: 378.13280508
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N(Cc1nc(no1)c1ncccc1)C
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C20H18N4O4/c1-12-14-8-7-13(26-3)10-16(14)27-18(12)20(25)24(2)11-17-22-19(23-28-17)15-6-4-5-9-21-15/h4-10H,11H2,1-3H3
• InChIKey: CDLPGFRIMFCREV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N,3-dimethyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-benzofuran-2-carboxamide
• IUPAC传统名: 6-methoxy-N,3-dimethyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-benzofuran-2-carboxamide
• 别名: 6-methoxy-N,3-dimethyl-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8980114
• LogD (pH = 7.4): 2.8980114
• Log P: 2.8980114
• 摩尔折射率: 112.5907 cm^3
• 极化性: 39.61284 Å^3
• 极化表面积: 94.49 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: 7
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.27
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 5