N-ethyl-2-(furan-2-yl)-2-oxo-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 558491
• 分子式: C14H17N3O4
• 平均质量: 291.30248
• 单一同位素质量: 291.12190604
• SMILES: n1c(noc1CN(C(=O)C(=O)c1occc1)CC)C(C)C
• Canonical SMILES: CCN(C(=O)C(=O)c1ccco1)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C14H17N3O4/c1-4-17(8-11-15-13(9(2)3)16-21-11)14(19)12(18)10-6-5-7-20-10/h5-7,9H,4,8H2,1-3H3
• InChIKey: MQDZCIFMTRFTOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(furan-2-yl)-2-oxo-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: N-ethyl-2-(furan-2-yl)-N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxoacetamide
• 别名: N-ethyl-2-(2-furyl)-N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxoacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8092283
• LogD (pH = 7.4): 1.8092283
• Log P: 1.8092283
• 摩尔折射率: 75.3923 cm^3
• 极化性: 27.934525 Å^3
• 极化表面积: 89.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.26
• LOG S: -1.57
• 极化表面积: 89.44 Å^2
• 可自由旋转的化学键: 4