N-[(3S,4R)-4-methoxyoxolan-3-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 503681
• 分子式: C13H20N2O4
• 平均质量: 268.3089
• 单一同位素质量: 268.14230713
• SMILES: c1(noc(c1)CC(C)C)C(=O)N[C@@H]1[C@H](COC1)OC
• Canonical SMILES: CO[C@H]1COC[C@@H]1NC(=O)c1noc(c1)CC(C)C
• InChI: InChI=1S/C13H20N2O4/c1-8(2)4-9-5-10(15-19-9)13(16)14-11-6-18-7-12(11)17-3/h5,8,11-12H,4,6-7H2,1-3H3,(H,14,16)/t11-,12-/m0/s1
• InChIKey: HVEUJAORGSHWQU-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-methoxyoxolan-3-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3S,4R)-4-methoxyoxolan-3-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• 别名: 5-isobutyl-N-[(3S*,4R*)-4-methoxytetrahydrofuran-3-yl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.46703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1056875
• LogD (pH = 7.4): 1.1056843
• Log P: 1.1056876
• 摩尔折射率: 69.3848 cm^3
• 极化性: 26.402687 Å^3
• 极化表面积: 73.59 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: 1
• Log P: 1.65
• LOG S: -2.56
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5