2-(4-chloro-2-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-yl}phenoxy)acetamide

• ChemBase编号: 712978
• 分子式: C15H14ClN5O3
• 平均质量: 347.75636
• 单一同位素质量: 347.07851701
• SMILES: c1(c2c(OCC(=O)N)ccc(c2)Cl)n(Cc2nc(on2)C)ccn1
• Canonical SMILES: NC(=O)COc1ccc(cc1c1nccn1Cc1noc(n1)C)Cl
• InChI: InChI=1S/C15H14ClN5O3/c1-9-19-14(20-24-9)7-21-5-4-18-15(21)11-6-10(16)2-3-12(11)23-8-13(17)22/h2-6H,7-8H2,1H3,(H2,17,22)
• InChIKey: BGKRTXNNPZZQEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-yl}phenoxy)acetamide
• IUPAC传统名: 2-(4-chloro-2-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl}phenoxy)acetamide
• 别名: 2-(4-chloro-2-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-yl}phenoxy)acetamide

理论计算性质

JChem

• Log P: 1.4292372
• 摩尔折射率: 97.366 cm^3
• 极化性: 33.175747 Å^3
• 极化表面积: 109.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.399997
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0267344
• LogD (pH = 7.4): 1.4199952

Provided by Chembridge

• Log P: 0.44
• LOG S: -2.11
• 极化表面积: 109.06 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1