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

• ChemBase编号: 638285
• 分子式: C13H17ClN4O3
• 平均质量: 312.75208
• 单一同位素质量: 312.0989181
• SMILES: n1c(noc1C(C)C)CN(C(=O)CCc1cc(no1)Cl)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)CCc1onc(c1)Cl
• InChI: InChI=1S/C13H17ClN4O3/c1-8(2)13-15-11(17-21-13)7-18(3)12(19)5-4-9-6-10(14)16-20-9/h6,8H,4-5,7H2,1-3H3
• InChIKey: OIHXTWZPUVRVLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.179551
• LogD (pH = 7.4): 2.179551
• Log P: 2.179551
• 摩尔折射率: 79.3033 cm^3
• 极化性: 29.012737 Å^3
• 极化表面积: 85.26 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 0.51
• LOG S: -1.92
• 极化表面积: 85.26 Å^2