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

• ChemBase编号: 718891
• 分子式: C15H20N2O2
• 平均质量: 260.3315
• 单一同位素质量: 260.15247789
• SMILES: c1(c(onc1C)C)C(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: O=C(c1c(C)noc1C)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C15H20N2O2/c1-9-14(10(2)19-17-9)15(18)16-6-5-13-8-11-3-4-12(13)7-11/h3-4,11-13H,5-8H2,1-2H3,(H,16,18)/t11-,12+,13-/m1/s1
• InChIKey: DAZKTDZYTLJBOQ-FRRDWIJNSA-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}-3,5-dimethyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-3,5-dimethyl-1,2-oxazole-4-carboxamide
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-3,5-dimethyl-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.344332
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5277498
• LogD (pH = 7.4): 1.5277587
• Log P: 1.5277592
• 摩尔折射率: 75.4499 cm^3
• 极化性: 27.56456 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -4.28
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4