N-[(1S)-1-[3-(5-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-4-yl)ethyl]acetamide

• ChemBase编号: 838037
• 分子式: C16H16ClN5O2
• 平均质量: 345.78354
• 单一同位素质量: 345.09925246
• SMILES: n1c(noc1[C@@H](NC(=O)C)Cc1nc[nH]c1)c1c(ccc(c1)Cl)C
• Canonical SMILES: CC(=O)N[C@H](c1onc(n1)c1cc(Cl)ccc1C)Cc1c[nH]cn1
• InChI: InChI=1S/C16H16ClN5O2/c1-9-3-4-11(17)5-13(9)15-21-16(24-22-15)14(20-10(2)23)6-12-7-18-8-19-12/h3-5,7-8,14H,6H2,1-2H3,(H,18,19)(H,20,23)/t14-/m0/s1
• InChIKey: FMBKZRJFPCTVKP-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-1-[3-(5-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-4-yl)ethyl]acetamide
• IUPAC传统名: N-[(1S)-1-[3-(5-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-4-yl)ethyl]acetamide
• 别名: N-[(1S)-1-[3-(5-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.626634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5881065
• LogD (pH = 7.4): 2.4012976
• Log P: 2.453482
• 摩尔折射率: 100.6653 cm^3
• 极化性: 34.374645 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.4
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5