3-(1-{[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-1H-1,2,3-triazol-4-yl)phenol

• ChemBase编号: 697318
• 分子式: C19H16N4O3
• 平均质量: 348.35534
• 单一同位素质量: 348.12224039
• SMILES: n1nc(cn1Cc1noc(c1)c1cc(OC)ccc1)c1cc(O)ccc1
• Canonical SMILES: COc1cccc(c1)c1onc(c1)Cn1nnc(c1)c1cccc(c1)O
• InChI: InChI=1S/C19H16N4O3/c1-25-17-7-3-5-14(9-17)19-10-15(21-26-19)11-23-12-18(20-22-23)13-4-2-6-16(24)8-13/h2-10,12,24H,11H2,1H3
• InChIKey: BNDBMWSQRIQYAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-1H-1,2,3-triazol-4-yl)phenol
• IUPAC传统名: 3-(1-{[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-1,2,3-triazol-4-yl)phenol
• 别名: 3-(1-{[5-(3-methoxyphenyl)isoxazol-3-yl]methyl}-1H-1,2,3-triazol-4-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.517859
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3297403
• LogD (pH = 7.4): 3.3265085
• Log P: 3.329786
• 摩尔折射率: 107.0728 cm^3
• 极化性: 38.629234 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: 1.94
• LOG S: -2.82
• 极化表面积: 86.2 Å^2
• 可自由旋转的化学键: 5