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

• ChemBase编号: 523359
• 分子式: C19H24FN5O3
• 平均质量: 389.4239632
• 单一同位素质量: 389.18631787
• SMILES: n1c(noc1CC(C)C)CN(C(=O)COCc1nc2c([nH]1)ccc(c2)F)CC
• Canonical SMILES: CCN(C(=O)COCc1nc2c([nH]1)ccc(c2)F)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C19H24FN5O3/c1-4-25(9-16-23-18(28-24-16)7-12(2)3)19(26)11-27-10-17-21-14-6-5-13(20)8-15(14)22-17/h5-6,8,12H,4,7,9-11H2,1-3H3,(H,21,22)
• InChIKey: DIOQGWWRVBIENA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.262709
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5067422
• LogD (pH = 7.4): 2.5790532
• Log P: 2.580116
• 摩尔折射率: 101.4844 cm^3
• 极化性: 39.29233 Å^3
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.98
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 9