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

• ChemBase编号: 733950
• 分子式: C15H26N4O3
• 平均质量: 310.39194
• 单一同位素质量: 310.20049071
• SMILES: n1c(onc1CC(C)C)C(NC(=O)CCN1OCCCC1)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)CCN1CCCCO1)C)C
• InChI: InChI=1S/C15H26N4O3/c1-11(2)10-13-17-15(22-18-13)12(3)16-14(20)6-8-19-7-4-5-9-21-19/h11-12H,4-10H2,1-3H3,(H,16,20)
• InChIKey: ZUHVYTVEDCTAGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.542866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5645864
• LogD (pH = 7.4): 1.5649658
• Log P: 1.5649736
• 摩尔折射率: 83.4347 cm^3
• 极化性: 32.045494 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.73
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7