2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 827046
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: n1(ncnc1)c1c(CNC(=O)C[C@H]2[C@H]3C=C[C@@H](C2)C3)cccc1
• Canonical SMILES: O=C(C[C@@H]1C[C@H]2C[C@@H]1C=C2)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C18H20N4O/c23-18(9-16-8-13-5-6-14(16)7-13)20-10-15-3-1-2-4-17(15)22-12-19-11-21-22/h1-6,11-14,16H,7-10H2,(H,20,23)/t13-,14+,16+/m1/s1
• InChIKey: QOWGDJAXWGFBBB-YCPHGPKFSA-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-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.397524
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9229879
• LogD (pH = 7.4): 1.9230841
• Log P: 1.9230853
• 摩尔折射率: 91.0989 cm^3
• 极化性: 34.444332 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 1.91
• LOG S: -3.08
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5