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

• ChemBase编号: 720897
• 分子式: C20H17N3O3
• 平均质量: 347.36728
• 单一同位素质量: 347.12699142
• SMILES: n1c(noc1C)c1ccc(CNC(=O)c2cc3cc(oc3cc2)C)cc1
• Canonical SMILES: Cc1onc(n1)c1ccc(cc1)CNC(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C20H17N3O3/c1-12-9-17-10-16(7-8-18(17)25-12)20(24)21-11-14-3-5-15(6-4-14)19-22-13(2)26-23-19/h3-10H,11H2,1-2H3,(H,21,24)
• InChIKey: ZGHNXFUUHMQFBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.756759
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5278704
• LogD (pH = 7.4): 3.5278707
• Log P: 3.5278707
• 摩尔折射率: 109.1044 cm^3
• 极化性: 37.8784 Å^3
• 极化表面积: 81.16 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: 5
• 质子供体: 1
• Log P: 3.92
• LOG S: -5.08
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4