3-(2-methylpropyl)-N-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 381402
• 分子式: C13H20N2O3
• 平均质量: 252.3095
• 单一同位素质量: 252.14739251
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCC1OCCC1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCC1CCCO1)C
• InChI: InChI=1S/C13H20N2O3/c1-9(2)6-10-7-12(18-15-10)13(16)14-8-11-4-3-5-17-11/h7,9,11H,3-6,8H2,1-2H3,(H,14,16)
• InChIKey: PMFCYELSPVQAPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpropyl)-N-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(2-methylpropyl)-N-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-(tetrahydro-2-furanylmethyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.436206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3141903
• LogD (pH = 7.4): 1.314156
• Log P: 1.3141915
• 摩尔折射率: 67.9753 cm^3
• 极化性: 25.662983 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.38
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5