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

• ChemBase编号: 411481
• 分子式: C18H17N5O4
• 平均质量: 367.35868
• 单一同位素质量: 367.12805405
• SMILES: n1c(onc1CNC(=O)COCc1nc2c([nH]1)cc(cc2)C)c1occc1
• Canonical SMILES: O=C(NCc1noc(n1)c1ccco1)COCc1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C18H17N5O4/c1-11-4-5-12-13(7-11)21-16(20-12)9-25-10-17(24)19-8-15-22-18(27-23-15)14-3-2-6-26-14/h2-7H,8-10H2,1H3,(H,19,24)(H,20,21)
• InChIKey: JJWXKQHOZNSYJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.311972
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7580693
• LogD (pH = 7.4): 1.8677202
• Log P: 1.869377
• 摩尔折射率: 105.9392 cm^3
• 极化性: 37.562965 Å^3
• 极化表面积: 119.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.67
• 极化表面积: 119.07 Å^2
• 可自由旋转的化学键: 7