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

• ChemBase编号: 844331
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)NCc1nc(on1)c1occc1)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C20H21N5O3/c1-3-14(25-15-9-6-5-8-13(15)22-18(25)4-2)19(26)21-12-17-23-20(28-24-17)16-10-7-11-27-16/h5-11,14H,3-4,12H2,1-2H3,(H,21,26)
• InChIKey: OZNWQJJSMSSPQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.456541
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.957397
• LogD (pH = 7.4): 3.4866984
• Log P: 3.5014014
• 摩尔折射率: 112.9861 cm^3
• 极化性: 40.529495 Å^3
• 极化表面积: 98.98 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: 6
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.74
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 7