[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]({[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl})amine

• ChemBase编号: 450791
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1c(onc1CNCc1nc2c([nH]1)c(c(cc2)C)C)C1OCCC1
• Canonical SMILES: Cc1ccc2c(c1C)[nH]c(n2)CNCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C17H21N5O2/c1-10-5-6-12-16(11(10)2)20-14(19-12)8-18-9-15-21-17(24-22-15)13-4-3-7-23-13/h5-6,13,18H,3-4,7-9H2,1-2H3,(H,19,20)
• InChIKey: ZUXBRBSSYWENGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]({[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl})amine
• IUPAC传统名: [(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]({[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl})amine
• 别名: 1-(6,7-dimethyl-1H-benzimidazol-2-yl)-N-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 12.079118
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0085232
• LogD (pH = 7.4): 2.5213068
• Log P: 2.5345876
• 摩尔折射率: 90.5457 cm^3
• 极化性: 35.40452 Å^3
• 极化表面积: 88.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.33
• LOG S: -2.17
• 极化表面积: 88.86 Å^2
• 可自由旋转的化学键: 5