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

• ChemBase编号: 316851
• 分子式: C14H22N2O4
• 平均质量: 282.33548
• 单一同位素质量: 282.15795719
• SMILES: c1(C(=O)N([C@@H]2[C@@H](O)COC2)CC)cc(no1)CC(C)C
• Canonical SMILES: CCN(C(=O)c1onc(c1)CC(C)C)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C14H22N2O4/c1-4-16(11-7-19-8-12(11)17)14(18)13-6-10(15-20-13)5-9(2)3/h6,9,11-12,17H,4-5,7-8H2,1-3H3/t11-,12-/m0/s1
• InChIKey: IPJBTVPVJZCNNV-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-3-isobutylisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.725736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.68701744
• LogD (pH = 7.4): 0.687018
• Log P: 0.68701816
• 摩尔折射率: 74.0731 cm^3
• 极化性: 28.157696 Å^3
• 极化表面积: 75.8 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: 1.47
• LOG S: -2.51
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 5