(1R,2R,4R)-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 789674
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: n1oc(cc1CNC(=O)[C@H]1[C@H]2C=C[C@@H](C1)C2)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2)C
• InChI: InChI=1S/C16H22N2O2/c1-10(2)5-14-8-13(18-20-14)9-17-16(19)15-7-11-3-4-12(15)6-11/h3-4,8,10-12,15H,5-7,9H2,1-2H3,(H,17,19)/t11-,12+,15-/m1/s1
• InChIKey: DCRZNJDWLMDSBN-TYNCELHUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R)-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2R,4R)-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2R*,4R*)-N-[(5-isobutylisoxazol-3-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.864703
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2348726
• LogD (pH = 7.4): 2.2348738
• Log P: 2.2348738
• 摩尔折射率: 78.7311 cm^3
• 极化性: 29.68375 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: 2.07
• LOG S: -2.97
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 5