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

• ChemBase编号: 406641
• 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)CN(C(=O)Cc1nonc1C)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CN(C(=O)Cc1nonc1C)C
• InChI: InChI=1S/C14H14ClN5O2/c1-8-11(19-22-18-8)6-14(21)20(2)7-13-16-10-4-3-9(15)5-12(10)17-13/h3-5H,6-7H2,1-2H3,(H,16,17)
• InChIKey: ZGZVOOHTDWWLBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.368141
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.96543443
• LogD (pH = 7.4): 1.0442581
• Log P: 1.0454118
• 摩尔折射率: 81.2262 cm^3
• 极化性: 31.603975 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.32
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4