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

• ChemBase编号: 849958
• 分子式: C15H16ClN5O
• 平均质量: 317.77344
• 单一同位素质量: 317.10433784
• SMILES: n1c(noc1CN(CCn1cncc1)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccc(c1)Cl)CCn1cncc1
• InChI: InChI=1S/C15H16ClN5O/c1-20(7-8-21-6-5-17-11-21)10-14-18-15(19-22-14)12-3-2-4-13(16)9-12/h2-6,9,11H,7-8,10H2,1H3
• InChIKey: OOFHADJRGJMOMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5336553
• LogD (pH = 7.4): 2.4382346
• Log P: 2.656056
• 摩尔折射率: 96.7002 cm^3
• 极化性: 32.81347 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.14
• LOG S: -2.21
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6