1-{[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl}-4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazole

• ChemBase编号: 674382
• 分子式: C16H13ClN6O
• 平均质量: 340.76702
• 单一同位素质量: 340.08393675
• SMILES: c1(nnn(c1)Cc1cc(on1)c1c(Cl)cccc1)c1n(ccn1)C
• Canonical SMILES: Clc1ccccc1c1onc(c1)Cn1nnc(c1)c1nccn1C
• InChI: InChI=1S/C16H13ClN6O/c1-22-7-6-18-16(22)14-10-23(21-19-14)9-11-8-15(24-20-11)12-4-2-3-5-13(12)17/h2-8,10H,9H2,1H3
• InChIKey: XSXLYCHOOIJYHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl}-4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-{[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl}-4-(1-methylimidazol-2-yl)-1,2,3-triazole
• 别名: 1-{[5-(2-chlorophenyl)isoxazol-3-yl]methyl}-4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.809073
• LogD (pH = 7.4): 2.8768668
• Log P: 2.877818
• 摩尔折射率: 111.2504 cm^3
• 极化性: 35.29319 Å^3
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.47
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 4