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

• ChemBase编号: 477438
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(nnc(o1)C)CN(Cc1c(OCCn2cncc2)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1OCCn1cncc1)Cc1nnc(o1)C
• InChI: InChI=1S/C17H21N5O2/c1-14-19-20-17(24-14)12-21(2)11-15-5-3-4-6-16(15)23-10-9-22-8-7-18-13-22/h3-8,13H,9-12H2,1-2H3
• InChIKey: WQOXMUKBQYNZIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)(methyl)[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine
• IUPAC传统名: ({2-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)(methyl)[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine
• 别名: 1-{2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}-N-methyl-N-[(5-methyl-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): -0.5323652
• LogD (pH = 7.4): 0.48520178
• Log P: 0.56604224
• 摩尔折射率: 92.3103 cm^3
• 极化性: 34.539555 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: 1.33
• LOG S: -1.72
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 8