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

• ChemBase编号: 387095
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c1(noc(c1)CC(C)C)C(=O)N(Cc1nc(on1)C1CC1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)CC(C)C)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C16H22N4O3/c1-4-20(9-14-17-15(23-19-14)11-5-6-11)16(21)13-8-12(22-18-13)7-10(2)3/h8,10-11H,4-7,9H2,1-3H3
• InChIKey: TXMWLWYDMFGXBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7399151
• LogD (pH = 7.4): 2.7399151
• Log P: 2.7399151
• 摩尔折射率: 86.151 cm^3
• 极化性: 31.481028 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: 1.61
• LOG S: -2.87
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5