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

• ChemBase编号: 564762
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: n1oc(cc1CNC(=O)CCN1OCCCC1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)CCN1CCCCO1)C
• InChI: InChI=1S/C15H25N3O3/c1-12(2)9-14-10-13(17-21-14)11-16-15(19)5-7-18-6-3-4-8-20-18/h10,12H,3-9,11H2,1-2H3,(H,16,19)
• InChIKey: IBIXNZNADFTRFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-[(5-isobutylisoxazol-3-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.994505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.96431696
• LogD (pH = 7.4): 0.96491563
• Log P: 0.9649233
• 摩尔折射率: 80.3399 cm^3
• 极化性: 31.056292 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 1.8
• LOG S: -2.89
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7