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

• ChemBase编号: 372014
• 分子式: C19H15N3O3
• 平均质量: 333.3407
• 单一同位素质量: 333.11134136
• SMILES: n1c(noc1CN(C(=O)c1cc2c(occ2)cc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)cco2)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H15N3O3/c1-22(19(23)15-7-8-16-14(11-15)9-10-24-16)12-17-20-18(21-25-17)13-5-3-2-4-6-13/h2-11H,12H2,1H3
• InChIKey: FEHLJMRYZJKZBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.565315
• LogD (pH = 7.4): 3.5653152
• Log P: 3.5653152
• 摩尔折射率: 103.7377 cm^3
• 极化性: 36.197464 Å^3
• 极化表面积: 72.37 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: 0
• Log P: 3.09
• LOG S: -4.27
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4