N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 400174
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C20H23N3O3/c1-13-2-5-17(11-22-13)25-12-18-10-19(23-26-18)20(24)21-7-6-16-9-14-3-4-15(16)8-14/h2-5,10-11,14-16H,6-9,12H2,1H3,(H,21,24)/t14-,15+,16-/m1/s1
• InChIKey: XSVMEDFAQYFQQQ-OWCLPIDISA-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}-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.18039
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7744664
• LogD (pH = 7.4): 1.9797355
• Log P: 1.9831787
• 摩尔折射率: 98.7246 cm^3
• 极化性: 37.024178 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.29
• LOG S: -5.52
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7