5-phenyl-N-[(3R)-pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide

• ChemBase编号: 486807
• 分子式: C14H15N3O2
• 平均质量: 257.2878
• 单一同位素质量: 257.11642674
• SMILES: c1(c(onc1)c1ccccc1)C(=O)N[C@@H]1CCNC1
• Canonical SMILES: O=C(c1cnoc1c1ccccc1)N[C@H]1CNCC1
• InChI: InChI=1S/C14H15N3O2/c18-14(17-11-6-7-15-8-11)12-9-16-19-13(12)10-4-2-1-3-5-10/h1-5,9,11,15H,6-8H2,(H,17,18)/t11-/m1/s1
• InChIKey: PYKREPVDNUKZEF-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-N-[(3R)-pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide
• IUPAC传统名: 5-phenyl-N-[(3R)-pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide
• 别名: 5-phenyl-N-[(3R)-pyrrolidin-3-yl]isoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.952244
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.6697128
• LogD (pH = 7.4): -2.2483916
• Log P: 0.5631325
• 摩尔折射率: 71.7798 cm^3
• 极化性: 28.269297 Å^3
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.36
• LOG S: -1.39
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 3