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

• ChemBase编号: 608405
• 分子式: C15H13N3O3
• 平均质量: 283.28202
• 单一同位素质量: 283.09569129
• SMILES: n1c(onc1C)c1c(c(NC(=O)c2occc2)ccc1)C
• Canonical SMILES: Cc1noc(n1)c1cccc(c1C)NC(=O)c1ccco1
• InChI: InChI=1S/C15H13N3O3/c1-9-11(15-16-10(2)18-21-15)5-3-6-12(9)17-14(19)13-7-4-8-20-13/h3-8H,1-2H3,(H,17,19)
• InChIKey: MZTPKFFRAGYPDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.775337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9721217
• LogD (pH = 7.4): 2.9719477
• Log P: 2.9721243
• 摩尔折射率: 89.3657 cm^3
• 极化性: 28.748444 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.39
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3