3-(dimethyl-1,2-oxazol-4-yl)-N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}propanamide

• ChemBase编号: 594451
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: n1c(noc1CC(C)C)CN(C(=O)CCc1c(onc1C)C)CC
• Canonical SMILES: CCN(C(=O)CCc1c(C)noc1C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C17H26N4O3/c1-6-21(10-15-18-16(24-20-15)9-11(2)3)17(22)8-7-14-12(4)19-23-13(14)5/h11H,6-10H2,1-5H3
• InChIKey: CQSDSAXJUVKXGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• 别名: 3-(3,5-dimethylisoxazol-4-yl)-N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4907665
• LogD (pH = 7.4): 2.49082
• Log P: 2.4908206
• 摩尔折射率: 92.4706 cm^3
• 极化性: 34.143234 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.25
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 8