N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-3-ethyl-1,2-oxazole-5-carboxamide

• ChemBase编号: 356622
• 分子式: C15H20N2O2
• 平均质量: 260.3315
• 单一同位素质量: 260.15247789
• SMILES: c1(onc(c1)CC)C(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: CCc1cc(on1)C(=O)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C15H20N2O2/c1-2-13-9-14(19-17-13)15(18)16-6-5-12-8-10-3-4-11(12)7-10/h3-4,9-12H,2,5-8H2,1H3,(H,16,18)/t10-,11+,12-/m1/s1
• InChIKey: FUWQCLMCLVDXIO-GRYCIOLGSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-3-ethyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-3-ethyl-1,2-oxazole-5-carboxamide
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-3-ethylisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.463598
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9487336
• LogD (pH = 7.4): 1.9487016
• Log P: 1.9487349
• 摩尔折射率: 74.8046 cm^3
• 极化性: 27.643225 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.84
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 5