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

• ChemBase编号: 492317
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1c(oc(n1)CN(Cc1n(ccn1)CCOC)C)c1ccccc1
• Canonical SMILES: COCCn1ccnc1CN(Cc1nnc(o1)c1ccccc1)C
• InChI: InChI=1S/C17H21N5O2/c1-21(12-15-18-8-9-22(15)10-11-23-2)13-16-19-20-17(24-16)14-6-4-3-5-7-14/h3-9H,10-13H2,1-2H3
• InChIKey: MPEIOMKMDBEOJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2486937
• LogD (pH = 7.4): 0.8304463
• Log P: 0.8498891
• 摩尔折射率: 102.7895 cm^3
• 极化性: 35.30983 Å^3
• 极化表面积: 69.21 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: 6
• 质子供体: 0
• Log P: 0.89
• LOG S: -1.34
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 8