({5-[1-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]furan-2-yl}methyl)dimethylamine

• ChemBase编号: 823669
• 分子式: C16H17ClN4O2
• 平均质量: 332.78478
• 单一同位素质量: 332.10400348
• SMILES: n1(c(c2oc(cc2)CN(C)C)ncn1)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1n1ncnc1c1ccc(o1)CN(C)C)Cl
• InChI: InChI=1S/C16H17ClN4O2/c1-20(2)9-12-5-7-15(23-12)16-18-10-19-21(16)13-8-11(17)4-6-14(13)22-3/h4-8,10H,9H2,1-3H3
• InChIKey: XDLHMTALSRQOCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]furan-2-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[2-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]furan-2-yl}methyl)dimethylamine
• 别名: ({5-[1-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-2-furyl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.045315884
• LogD (pH = 7.4): 1.7171774
• Log P: 2.765333
• 摩尔折射率: 100.7745 cm^3
• 极化性: 35.104107 Å^3
• 极化表面积: 56.32 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: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.11
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 5