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

• ChemBase编号: 357391
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CN(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(Cc1nc2c(n1C(C)C)cccc2)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C20H29N5O/c1-6-24(12-18-22-20(26-23-18)11-14(2)3)13-19-21-16-9-7-8-10-17(16)25(19)15(4)5/h7-10,14-15H,6,11-13H2,1-5H3
• InChIKey: JXMFVPKDCQXQPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.213024
• LogD (pH = 7.4): 4.3435593
• Log P: 4.345504
• 摩尔折射率: 104.6075 cm^3
• 极化性: 40.974266 Å^3
• 极化表面积: 59.98 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: 0
• Log P: 3.63
• LOG S: -3.88
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 8