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

• ChemBase编号: 527376
• 分子式: C13H20N4O3
• 平均质量: 280.3229
• 单一同位素质量: 280.15354052
• SMILES: C1(C(=O)N(Cc2nc(on2)CC)C)ON=C(C1)C(C)C
• Canonical SMILES: CCc1onc(n1)CN(C(=O)C1ON=C(C1)C(C)C)C
• InChI: InChI=1S/C13H20N4O3/c1-5-12-14-11(16-20-12)7-17(4)13(18)10-6-9(8(2)3)15-19-10/h8,10H,5-7H2,1-4H3
• InChIKey: CQXQCENRQLNTNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.344982
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.11866
• LogD (pH = 7.4): 2.1201096
• Log P: 2.1201282
• 摩尔折射率: 73.093 cm^3
• 极化性: 27.607874 Å^3
• 极化表面积: 80.82 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: 1.16
• LOG S: -2.23
• 极化表面积: 80.82 Å^2
• 可自由旋转的化学键: 5