N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-ethyl-N,4-dimethyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 344791
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: c1(C(=O)N(Cc2nc(no2)C2CC2)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N(Cc1onc(n1)C1CC1)C)C
• InChI: InChI=1S/C14H18N4O3/c1-4-10-15-8(2)12(20-10)14(19)18(3)7-11-16-13(17-21-11)9-5-6-9/h9H,4-7H2,1-3H3
• InChIKey: QBMZSVPEXXRTNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0953754
• LogD (pH = 7.4): 1.095376
• Log P: 1.095376
• 摩尔折射率: 75.7551 cm^3
• 极化性: 27.75624 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.32
• LOG S: -1.5
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5