2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide

• ChemBase编号: 744378
• 分子式: C20H22N2OS
• 平均质量: 338.46648
• 单一同位素质量: 338.14528433
• SMILES: n1c(csc1CCNC(=O)C[C@H]1[C@H]2C=C[C@@H](C1)C2)c1ccccc1
• Canonical SMILES: O=C(C[C@@H]1C[C@H]2C[C@@H]1C=C2)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C20H22N2OS/c23-19(12-17-11-14-6-7-16(17)10-14)21-9-8-20-22-18(13-24-20)15-4-2-1-3-5-15/h1-7,13-14,16-17H,8-12H2,(H,21,23)/t14-,16+,17+/m1/s1
• InChIKey: FJJNQVVWOBVHGF-PVAVHDDUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide
• 别名: 2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.712444
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5257978
• LogD (pH = 7.4): 3.5258336
• Log P: 3.525834
• 摩尔折射率: 97.5621 cm^3
• 极化性: 38.83069 Å^3
• 极化表面积: 41.99 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: 1
• Log P: 3.96
• LOG S: -5.05
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 6