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

• ChemBase编号: 722314
• 分子式: C15H15ClN4O
• 平均质量: 302.7588
• 单一同位素质量: 302.0934388
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)Cn1nc(nc1)CC
• Canonical SMILES: CCc1ncn(n1)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C15H15ClN4O/c1-3-14-17-9-20(19-14)8-13-10(2)21-15(18-13)11-5-4-6-12(16)7-11/h4-7,9H,3,8H2,1-2H3
• InChIKey: SSGXQNBTRIEFOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4612498
• LogD (pH = 7.4): 3.461409
• Log P: 3.4614112
• 摩尔折射率: 103.2427 cm^3
• 极化性: 31.11267 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.06
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4