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

• ChemBase编号: 566523
• 分子式: C14H18N2OS
• 平均质量: 262.37052
• 单一同位素质量: 262.11398421
• SMILES: n1c(scc1)CCNC(=O)C[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: O=C(C[C@@H]1C[C@H]2C[C@@H]1C=C2)NCCc1nccs1
• InChI: InChI=1S/C14H18N2OS/c17-13(15-4-3-14-16-5-6-18-14)9-12-8-10-1-2-11(12)7-10/h1-2,5-6,10-12H,3-4,7-9H2,(H,15,17)/t10-,11+,12+/m1/s1
• InChIKey: NDTBLJATMKZMPG-WOPDTQHZSA-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-(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-(1,3-thiazol-2-yl)ethyl]acetamide
• 别名: 2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]-N-[2-(1,3-thiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.314677
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.492374
• LogD (pH = 7.4): 1.4927536
• Log P: 1.4927585
• 摩尔折射率: 72.7979 cm^3
• 极化性: 27.875763 Å^3
• 极化表面积: 41.99 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: 2
• 质子供体: 1
• Log P: 1.28
• LOG S: -3.6
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5