N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

• ChemBase编号: 774497
• 分子式: C21H25NO2
• 平均质量: 323.4287
• 单一同位素质量: 323.18852905
• SMILES: C(#Cc1cc(C(=O)NCC[C@H]2[C@H]3C=C[C@H](C3)C2)ccc1)C(O)(C)C
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C21H25NO2/c1-21(2,24)10-8-15-4-3-5-19(12-15)20(23)22-11-9-18-14-16-6-7-17(18)13-16/h3-7,12,16-18,24H,9,11,13-14H2,1-2H3,(H,22,23)/t16-,17+,18-/m1/s1
• InChIKey: SFVONCZYSMDTMB-FGTMMUONSA-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-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• IUPAC传统名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.674005
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.235928
• LogD (pH = 7.4): 3.235928
• Log P: 3.2359283
• 摩尔折射率: 95.7715 cm^3
• 极化性: 36.75656 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.83
• LOG S: -3.98
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6