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

• ChemBase编号: 755891
• 分子式: C16H28N4O3
• 平均质量: 324.41852
• 单一同位素质量: 324.21614078
• SMILES: n1c(noc1CC(C)C)CN(C(=O)CCN1OCCCC1)CC
• Canonical SMILES: CCN(C(=O)CCN1CCCCO1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C16H28N4O3/c1-4-19(12-14-17-15(23-18-14)11-13(2)3)16(21)7-9-20-8-5-6-10-22-20/h13H,4-12H2,1-3H3
• InChIKey: UNEAUVHLQNUXGK-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}-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6254184
• LogD (pH = 7.4): 1.6258433
• Log P: 1.6258488
• 摩尔折射率: 88.5861 cm^3
• 极化性: 33.87845 Å^3
• 极化表面积: 71.7 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: -3.18
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8