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

• ChemBase编号: 682581
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(cc(no1)C(C)C)C(=O)N(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(C(=O)c1onc(c1)C(C)C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C16H24N4O3/c1-6-20(9-14-17-15(23-19-14)7-10(2)3)16(21)13-8-12(11(4)5)18-22-13/h8,10-11H,6-7,9H2,1-5H3
• InChIKey: ALVYJYUNMFHBQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8988268
• LogD (pH = 7.4): 2.8988276
• Log P: 2.8988276
• 摩尔折射率: 87.7474 cm^3
• 极化性: 32.190205 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.33
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 7