methyl 1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylate

• ChemBase编号: 546457
• 分子式: C14H20N2O4
• 平均质量: 280.3196
• 单一同位素质量: 280.14230713
• SMILES: c1(C(=O)N2C(C(=O)OC)CCC2)cc(no1)CC(C)C
• Canonical SMILES: COC(=O)C1CCCN1C(=O)c1onc(c1)CC(C)C
• InChI: InChI=1S/C14H20N2O4/c1-9(2)7-10-8-12(20-15-10)13(17)16-6-4-5-11(16)14(18)19-3/h8-9,11H,4-7H2,1-3H3
• InChIKey: QKVZBIMLUQEXBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl 1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylate
• 别名: methyl 1-[(3-isobutylisoxazol-5-yl)carbonyl]pyrrolidine-2-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.360909
• LogD (pH = 7.4): 1.3609097
• Log P: 1.3609097
• 摩尔折射率: 72.7573 cm^3
• 极化性: 27.619411 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.69
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5