(1H-imidazol-2-ylmethyl)({[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine

• ChemBase编号: 795634
• 分子式: C11H17N5O2
• 平均质量: 251.28498
• 单一同位素质量: 251.13822481
• SMILES: n1c(onc1CCOC)CN(Cc1ncc[nH]1)C
• Canonical SMILES: COCCc1noc(n1)CN(Cc1ncc[nH]1)C
• InChI: InChI=1S/C11H17N5O2/c1-16(7-10-12-4-5-13-10)8-11-14-9(15-18-11)3-6-17-2/h4-5H,3,6-8H2,1-2H3,(H,12,13)
• InChIKey: QMFBZLMUKOZBGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)({[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)({[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• 别名: (1H-imidazol-2-ylmethyl){[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}methylamine

理论计算性质

JChem

• Acid pKa: 12.618418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5781737
• LogD (pH = 7.4): 0.074989446
• Log P: 0.10151418
• 摩尔折射率: 67.2154 cm^3
• 极化性: 25.091772 Å^3
• 极化表面积: 80.07 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: -0.15
• LOG S: -1.2
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 7