N-[(2S)-3-methyl-2-{1-[(3R,5E)-2-oxohept-5-en-3-yl]-1H-1,2,3-triazol-4-yl}butan-2-yl]benzamide

• ChemBase编号: 5511
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: O=C(c1ccccc1)NC(C)(C(C)C)c1nnn(c1)[C@@H](C(=O)C)C/C=C/C
• Canonical SMILES: C/C=C/C[C@@H](n1nnc(c1)C(C(C)C)(NC(=O)c1ccccc1)C)C(=O)C
• InChI: InChI=1S/C21H28N4O2/c1-6-7-13-18(16(4)26)25-14-19(23-24-25)21(5,15(2)3)22-20(27)17-11-9-8-10-12-17/h6-12,14-15,18H,13H2,1-5H3,(H,22,27)/b7-6+/t18-,21+/m1/s1
• InChIKey: OEHUTYXPQSSKAK-RVLLMHTFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-3-methyl-2-{1-[(3R,5E)-2-oxohept-5-en-3-yl]-1H-1,2,3-triazol-4-yl}butan-2-yl]benzamide
• IUPAC传统名: N-[(2S)-3-methyl-2-{1-[(3R,5E)-2-oxohept-5-en-3-yl]-1,2,3-triazol-4-yl}butan-2-yl]benzamide
• 别名: N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3-EN-1-YL]-1H-1,2,3-TRIAZOL-4-YL}-1,2-DIMETHYLPROPYL]BENZAMIDE

登记号

• PubChem SID: 160968939; 99444349
• PubChem CID: 46937102

理论计算性质

JChem

• Acid pKa: 14.909319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.215626
• LogD (pH = 7.4): 4.2156277
• Log P: 4.2156277
• 摩尔折射率: 118.5589 cm^3
• 极化性: 40.610306 Å^3
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.8
• LOG S: -4.47
• 溶解度: 1.25e-02 g/l

详细说明

DrugBank - DB07878

Drug information: experimental