2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide

• ChemBase编号: 546361
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1c(onc1CC(C)C)C(NC(=O)COCc1nc2c([nH]1)cc(cc2)C)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)COCc1nc2c([nH]1)cc(cc2)C)C)C
• InChI: InChI=1S/C19H25N5O3/c1-11(2)7-16-23-19(27-24-16)13(4)20-18(25)10-26-9-17-21-14-6-5-12(3)8-15(14)22-17/h5-6,8,11,13H,7,9-10H2,1-4H3,(H,20,25)(H,21,22)
• InChIKey: WAPBKUMUSQVTBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• IUPAC传统名: 2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• 别名: N-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetamide

理论计算性质

JChem

• Acid pKa: 11.29912
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7607694
• LogD (pH = 7.4): 2.8704188
• Log P: 2.872077
• 摩尔折射率: 101.1578 cm^3
• 极化性: 39.50942 Å^3
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.37
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 8