1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-[2-(furan-2-yl)phenyl]-1H-1,2,3-triazole

• ChemBase编号: 558419
• 分子式: C18H16N4O2
• 平均质量: 320.34524
• 单一同位素质量: 320.12732577
• SMILES: c1(nnn(c1)Cc1c(onc1C)C)c1c(c2occc2)cccc1
• Canonical SMILES: Cc1onc(c1Cn1nnc(c1)c1ccccc1c1ccco1)C
• InChI: InChI=1S/C18H16N4O2/c1-12-16(13(2)24-20-12)10-22-11-17(19-21-22)14-6-3-4-7-15(14)18-8-5-9-23-18/h3-9,11H,10H2,1-2H3
• InChIKey: MWRLWWHJLUJLRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-[2-(furan-2-yl)phenyl]-1H-1,2,3-triazole
• IUPAC传统名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-[2-(furan-2-yl)phenyl]-1,2,3-triazole
• 别名: 1-[(3,5-dimethylisoxazol-4-yl)methyl]-4-[2-(2-furyl)phenyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1806798
• LogD (pH = 7.4): 3.1807272
• Log P: 3.1807277
• 摩尔折射率: 101.4055 cm^3
• 极化性: 35.902122 Å^3
• 极化表面积: 69.88 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: 2.54
• LOG S: -3.71
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 4