5-ethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 784295
• 分子式: C15H19N3O4
• 平均质量: 305.32906
• 单一同位素质量: 305.1375561
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C15H19N3O4/c1-3-13-14(16-8-21-13)15(19)17-12-7-20-6-10(12)5-11-4-9(2)18-22-11/h4,8,10,12H,3,5-7H2,1-2H3,(H,17,19)/t10-,12+/m1/s1
• InChIKey: OYDGQPSVJVHELR-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-ethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1,3-oxazole-4-carboxamide
• 别名: 5-ethyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.296676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31631404
• LogD (pH = 7.4): 0.3163193
• Log P: 0.31631938
• 摩尔折射率: 78.8317 cm^3
• 极化性: 29.39399 Å^3
• 极化表面积: 90.39 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: 6
• 质子供体: 1
• Log P: -0.04
• LOG S: -2.7
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 5