4-(3-chloro-5-fluoro-4-methoxyphenyl)-1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1H-1,2,3-triazole

• ChemBase编号: 588462
• 分子式: C15H16ClFN4O2
• 平均质量: 338.7645432
• 单一同位素质量: 338.09458167
• SMILES: n1nc(cn1CC1ON=C(C1)CC)c1cc(c(c(c1)Cl)OC)F
• Canonical SMILES: CCC1=NOC(C1)Cn1nnc(c1)c1cc(F)c(c(c1)Cl)OC
• InChI: InChI=1S/C15H16ClFN4O2/c1-3-10-6-11(23-19-10)7-21-8-14(18-20-21)9-4-12(16)15(22-2)13(17)5-9/h4-5,8,11H,3,6-7H2,1-2H3
• InChIKey: KFRMVNAXJURVLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chloro-5-fluoro-4-methoxyphenyl)-1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-(3-chloro-5-fluoro-4-methoxyphenyl)-1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,2,3-triazole
• 别名: 4-(3-chloro-5-fluoro-4-methoxyphenyl)-1-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6623733
• LogD (pH = 7.4): 3.6632104
• Log P: 3.6632211
• 摩尔折射率: 94.5342 cm^3
• 极化性: 33.008522 Å^3
• 极化表面积: 61.53 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: 2.55
• LOG S: -3.85
• 极化表面积: 61.53 Å^2
• 可自由旋转的化学键: 5