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

• ChemBase编号: 512034
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: n1(c(nc2c1cccc2)C1CC1)CC(=O)NCc1nc(on1)c1occc1
• Canonical SMILES: O=C(Cn1c(nc2c1cccc2)C1CC1)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C19H17N5O3/c25-17(20-10-16-22-19(27-23-16)15-6-3-9-26-15)11-24-14-5-2-1-4-13(14)21-18(24)12-7-8-12/h1-6,9,12H,7-8,10-11H2,(H,20,25)
• InChIKey: BXZPTAORDIGTQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.376137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.099378
• LogD (pH = 7.4): 2.5394204
• Log P: 2.549924
• 摩尔折射率: 106.7405 cm^3
• 极化性: 37.966 Å^3
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.74
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 6