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

• ChemBase编号: 659991
• 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(on2)C(C)C)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N(Cc1noc(n1)C(C)C)C)C
• InChI: InChI=1S/C14H20N4O3/c1-6-11-15-9(4)12(20-11)14(19)18(5)7-10-16-13(8(2)3)21-17-10/h8H,6-7H2,1-5H3
• InChIKey: NECMWCCGCNJQQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N,4-dimethyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N,4-dimethyl-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-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): 1.5658097
• LogD (pH = 7.4): 1.5658103
• Log P: 1.5658103
• 摩尔折射率: 77.5573 cm^3
• 极化性: 28.463709 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: -0.42
• LOG S: -2.28
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5