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

• ChemBase编号: 787340
• 分子式: C12H21N3O3
• 平均质量: 255.31344
• 单一同位素质量: 255.15829155
• SMILES: n1c(noc1C(C)C)CN(C(=O)CCOCC)C
• Canonical SMILES: CCOCCC(=O)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C12H21N3O3/c1-5-17-7-6-11(16)15(4)8-10-13-12(9(2)3)18-14-10/h9H,5-8H2,1-4H3
• InChIKey: FRPJKJYBJJZQDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2137061
• LogD (pH = 7.4): 1.2137061
• Log P: 1.2137061
• 摩尔折射率: 68.5422 cm^3
• 极化性: 25.740055 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 0.37
• LOG S: -1.38
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7