2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 519865
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: n1c(noc1CNC(=O)C[C@H]1[C@H]2C=C[C@@H](C1)C2)c1c(C)cccc1
• Canonical SMILES: O=C(C[C@@H]1C[C@H]2C[C@@H]1C=C2)NCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C19H21N3O2/c1-12-4-2-3-5-16(12)19-21-18(24-22-19)11-20-17(23)10-15-9-13-6-7-14(15)8-13/h2-7,13-15H,8-11H2,1H3,(H,20,23)/t13-,14+,15+/m1/s1
• InChIKey: USOCCYJJBCENSR-ILXRZTDVSA-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-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: 2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]-N-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.081846
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4188125
• LogD (pH = 7.4): 3.4188118
• Log P: 3.4188125
• 摩尔折射率: 103.9585 cm^3
• 极化性: 35.400715 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.69
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5