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

• ChemBase编号: 699503
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: c1(C(=O)N(Cc2nc(no2)CC)CC)c(nc(o1)CC)C
• Canonical SMILES: CCc1noc(n1)CN(C(=O)c1oc(nc1C)CC)CC
• InChI: InChI=1S/C14H20N4O3/c1-5-10-16-12(21-17-10)8-18(7-3)14(19)13-9(4)15-11(6-2)20-13/h5-8H2,1-4H3
• InChIKey: CAKPPYRJGAJCCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-diethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N,2-diethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N,2-diethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-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): 1.3789322
• LogD (pH = 7.4): 1.378933
• Log P: 1.378933
• 摩尔折射率: 77.7314 cm^3
• 极化性: 28.463562 Å^3
• 极化表面积: 85.26 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: 0.62
• LOG S: -1.86
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 6