N,3-dimethyl-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}furan-2-carboxamide

• ChemBase编号: 713455
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: n1c(noc1CN(C(=O)c1c(cco1)C)C)C(C)C
• Canonical SMILES: CN(C(=O)c1occc1C)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C13H17N3O3/c1-8(2)12-14-10(19-15-12)7-16(4)13(17)11-9(3)5-6-18-11/h5-6,8H,7H2,1-4H3
• InChIKey: DEGMOQUYGTUECM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-N,3-dimethylfuran-2-carboxamide
• 别名: N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-N,3-dimethyl-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.187744
• LogD (pH = 7.4): 2.187744
• Log P: 2.187744
• 摩尔折射率: 70.7434 cm^3
• 极化性: 25.716219 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: 1.44
• LOG S: -2.35
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4