4-methoxy-3-{1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}phenol

• ChemBase编号: 759262
• 分子式: C19H16N4O3
• 平均质量: 348.35534
• 单一同位素质量: 348.12224039
• SMILES: c1(nnn(c1)Cc1nc(oc1)c1ccccc1)c1c(ccc(c1)O)OC
• Canonical SMILES: COc1ccc(cc1c1nnn(c1)Cc1coc(n1)c1ccccc1)O
• InChI: InChI=1S/C19H16N4O3/c1-25-18-8-7-15(24)9-16(18)17-11-23(22-21-17)10-14-12-26-19(20-14)13-5-3-2-4-6-13/h2-9,11-12,24H,10H2,1H3
• InChIKey: CTPOGGYNVZIWTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-3-{1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}phenol
• IUPAC传统名: 4-methoxy-3-{1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,2,3-triazol-4-yl}phenol
• 别名: 4-methoxy-3-{1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.531357
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.364634
• LogD (pH = 7.4): 3.3614967
• Log P: 3.3646758
• 摩尔折射率: 116.4281 cm^3
• 极化性: 37.947945 Å^3
• 极化表面积: 86.2 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: 6
• 质子供体: 1
• Log P: 2.12
• LOG S: -2.97
• 极化表面积: 86.2 Å^2
• 可自由旋转的化学键: 5