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

• ChemBase编号: 674934
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(noc1CC(C)C)CN(C(=O)CCc1nc2c([nH]1)cccc2)CC
• Canonical SMILES: CCN(C(=O)CCc1nc2c([nH]1)cccc2)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C19H25N5O2/c1-4-24(12-17-22-18(26-23-17)11-13(2)3)19(25)10-9-16-20-14-7-5-6-8-15(14)21-16/h5-8,13H,4,9-12H2,1-3H3,(H,20,21)
• InChIKey: MDJNBIRIXNJWBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.824257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6989703
• LogD (pH = 7.4): 2.9297564
• Log P: 2.9337718
• 摩尔折射率: 99.6233 cm^3
• 极化性: 38.886868 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.38
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 8