N-tert-butyl-2-(4,5-dimethyl-2-oxo-2,3-dihydro-1,3-oxazol-3-yl)butanamide

• ChemBase编号: 562048
• 分子式: C13H22N2O3
• 平均质量: 254.32538
• 单一同位素质量: 254.16304257
• SMILES: c1(=O)n(c(c(o1)C)C)C(C(=O)NC(C)(C)C)CC
• Canonical SMILES: CCC(n1c(=O)oc(c1C)C)C(=O)NC(C)(C)C
• InChI: InChI=1S/C13H22N2O3/c1-7-10(11(16)14-13(4,5)6)15-8(2)9(3)18-12(15)17/h10H,7H2,1-6H3,(H,14,16)
• InChIKey: OIVVHQIMEODOGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-(4,5-dimethyl-2-oxo-2,3-dihydro-1,3-oxazol-3-yl)butanamide
• IUPAC传统名: N-tert-butyl-2-(4,5-dimethyl-2-oxo-1,3-oxazol-3-yl)butanamide
• 别名: N-(tert-butyl)-2-(4,5-dimethyl-2-oxo-1,3-oxazol-3(2H)-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.393892
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6672033
• LogD (pH = 7.4): 1.6672033
• Log P: 1.6672033
• 摩尔折射率: 70.5567 cm^3
• 极化性: 26.836615 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.79
• 极化表面积: 64.24 Å^2
• 可自由旋转的化学键: 4