3-(2-methylpropyl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 331891
• 分子式: C14H21N3O4
• 平均质量: 295.33424
• 单一同位素质量: 295.15320617
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCCN1C(=O)OCCC1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCCN1CCCOC1=O)C
• InChI: InChI=1S/C14H21N3O4/c1-10(2)8-11-9-12(21-16-11)13(18)15-4-6-17-5-3-7-20-14(17)19/h9-10H,3-8H2,1-2H3,(H,15,18)
• InChIKey: ICEFCUPRXOSYOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpropyl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(2-methylpropyl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]isoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.44796
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.64886606
• LogD (pH = 7.4): 0.6488328
• Log P: 0.64886725
• 摩尔折射率: 76.5309 cm^3
• 极化性: 28.780344 Å^3
• 极化表面积: 84.67 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: 1
• Log P: 2.06
• LOG S: -3.11
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6