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

• ChemBase编号: 421259
• 分子式: C16H19FN2O3S
• 平均质量: 338.3970632
• 单一同位素质量: 338.1100417
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC[C@H]2[C@H]3C=C[C@H](C3)C2)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C16H19FN2O3S/c17-15-4-3-13(23(18,21)22)9-14(15)16(20)19-6-5-12-8-10-1-2-11(12)7-10/h1-4,9-12H,5-8H2,(H,19,20)(H2,18,21,22)/t10-,11+,12-/m1/s1
• InChIKey: JALKFRZNEJNTCN-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}-2-fluoro-5-sulfamoylbenzamide
• IUPAC传统名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-fluoro-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 9.551667
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5809809
• LogD (pH = 7.4): 1.5783122
• Log P: 1.5810151
• 摩尔折射率: 86.641 cm^3
• 极化性: 33.05326 Å^3
• 极化表面积: 89.26 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: 2
• Log P: 2.05
• LOG S: -3.42
• 极化表面积: 89.26 Å^2
• 可自由旋转的化学键: 5