1-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(3-phenoxyphenyl)-1H-1,2,3-triazole

• ChemBase编号: 639137
• 分子式: C19H16N4O2
• 平均质量: 332.35594
• 单一同位素质量: 332.12732577
• SMILES: n1nc(cn1Cc1noc(c1)C)c1cc(Oc2ccccc2)ccc1
• Canonical SMILES: Cc1onc(c1)Cn1nnc(c1)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C19H16N4O2/c1-14-10-16(21-25-14)12-23-13-19(20-22-23)15-6-5-9-18(11-15)24-17-7-3-2-4-8-17/h2-11,13H,12H2,1H3
• InChIKey: RJAQOQYIXGNBCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(3-phenoxyphenyl)-1H-1,2,3-triazole
• IUPAC传统名: 1-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(3-phenoxyphenyl)-1,2,3-triazole
• 别名: 1-[(5-methylisoxazol-3-yl)methyl]-4-(3-phenoxyphenyl)-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): 3.9236343
• LogD (pH = 7.4): 3.9236445
• Log P: 3.9236445
• 摩尔折射率: 105.0055 cm^3
• 极化性: 36.640068 Å^3
• 极化表面积: 65.97 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: 3.46
• LOG S: -4.58
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5