N-methyl-2-(3-methyl-1,2-oxazol-5-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

• ChemBase编号: 667806
• 分子式: C13H18N4O3
• 平均质量: 278.30702
• 单一同位素质量: 278.13789046
• SMILES: n1c(noc1C(C)C)CN(C(=O)Cc1onc(c1)C)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)Cc1onc(c1)C
• InChI: InChI=1S/C13H18N4O3/c1-8(2)13-14-11(16-20-13)7-17(4)12(18)6-10-5-9(3)15-19-10/h5,8H,6-7H2,1-4H3
• InChIKey: LBADMJIKDCPMEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-methyl-1,2-oxazol-5-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(3-methyl-5-isoxazolyl)acetamide

理论计算性质

JChem

• LogD (pH = 5.5): 1.2483865
• LogD (pH = 7.4): 1.2483913
• Log P: 1.2483914
• 摩尔折射率: 73.2737 cm^3
• 极化性: 26.905928 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
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: -0.04
• LOG S: -2.51
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0