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

• ChemBase编号: 643271
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: n1c(noc1CC(C)C)CN(C(=O)C1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)C1CCOCC1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C15H25N3O3/c1-4-18(15(19)12-5-7-20-8-6-12)10-13-16-14(21-17-13)9-11(2)3/h11-12H,4-10H2,1-3H3
• InChIKey: PTMSRPGULRAPOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}oxane-4-carboxamide
• IUPAC传统名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}oxane-4-carboxamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7482558
• LogD (pH = 7.4): 1.7482561
• Log P: 1.7482561
• 摩尔折射率: 80.7152 cm^3
• 极化性: 30.516525 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.25
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6