3-(methoxymethyl)-1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-1H-1,2,4-triazole

• ChemBase编号: 353536
• 分子式: C16H15F3N4O2
• 平均质量: 352.3111096
• 单一同位素质量: 352.1147104
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)Cn1nc(nc1)COC
• Canonical SMILES: COCc1ncn(n1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H15F3N4O2/c1-10-13(7-23-9-20-14(22-23)8-24-2)21-15(25-10)11-4-3-5-12(6-11)16(17,18)19/h3-6,9H,7-8H2,1-2H3
• InChIKey: KGRDISMVJWTGQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8969789
• LogD (pH = 7.4): 2.8970068
• Log P: 2.897007
• 摩尔折射率: 106.2381 cm^3
• 极化性: 31.182768 Å^3
• 极化表面积: 65.97 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: 5
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.05
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5