N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

• ChemBase编号: 604592
• 分子式: C14H14ClN5O2
• 平均质量: 319.74626
• 单一同位素质量: 319.08360239
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCNC(=O)Cc1nonc1C
• Canonical SMILES: O=C(Cc1nonc1C)NCCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C14H14ClN5O2/c1-8-11(20-22-19-8)7-14(21)16-5-4-13-17-10-3-2-9(15)6-12(10)18-13/h2-3,6H,4-5,7H2,1H3,(H,16,21)(H,17,18)
• InChIKey: SBGVLVOKXROXQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.703154
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.90659916
• LogD (pH = 7.4): 1.0564047
• Log P: 1.0587485
• 摩尔折射率: 81.0289 cm^3
• 极化性: 31.60482 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: 0.61
• LOG S: -2.05
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5