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

• ChemBase编号: 619383
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)N(Cc1nc(no1)c1cnccc1)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)N(Cc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C20H18N4O3/c1-12-6-7-16-15(9-12)13(2)18(26-16)20(25)24(3)11-17-22-19(23-27-17)14-5-4-8-21-10-14/h4-10H,11H2,1-3H3
• InChIKey: XNNWBZQUQJKYNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,5-trimethyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-benzofuran-2-carboxamide
• IUPAC传统名: N,3,5-trimethyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-benzofuran-2-carboxamide
• 别名: N,3,5-trimethyl-N-{[3-(3-pyridinyl)-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): 3.2010136
• LogD (pH = 7.4): 3.206716
• Log P: 3.2067893
• 摩尔折射率: 111.5407 cm^3
• 极化性: 38.84236 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: 2.57
• LOG S: -4.04
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 4