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

• ChemBase编号: 464667
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(noc(c1)C(C)C)C(=O)N(Cc1nc(on1)CC(C)C)C
• Canonical SMILES: CC(Cc1onc(n1)CN(C(=O)c1noc(c1)C(C)C)C)C
• InChI: InChI=1S/C15H22N4O3/c1-9(2)6-14-16-13(18-22-14)8-19(5)15(20)11-7-12(10(3)4)21-17-11/h7,9-10H,6,8H2,1-5H3
• InChIKey: VHUVFAXZXCDWIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7048044
• LogD (pH = 7.4): 2.7048044
• Log P: 2.7048044
• 摩尔折射率: 83.1017 cm^3
• 极化性: 30.364714 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: 1.57
• LOG S: -2.77
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 6