4-{4-[1-(morpholin-4-yl)ethyl]phenyl}-2-(1,2-oxazol-5-yl)phenol

• ChemBase编号: 745458
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c1(c2oncc2)cc(c2ccc(C(N3CCOCC3)C)cc2)ccc1O
• Canonical SMILES: CC(c1ccc(cc1)c1ccc(c(c1)c1ccno1)O)N1CCOCC1
• InChI: InChI=1S/C21H22N2O3/c1-15(23-10-12-25-13-11-23)16-2-4-17(5-3-16)18-6-7-20(24)19(14-18)21-8-9-22-26-21/h2-9,14-15,24H,10-13H2,1H3
• InChIKey: JQFHGJISADJMAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(morpholin-4-yl)ethyl]phenyl}-2-(1,2-oxazol-5-yl)phenol
• IUPAC传统名: 4-{4-[1-(morpholin-4-yl)ethyl]phenyl}-2-(1,2-oxazol-5-yl)phenol
• 别名: 3-isoxazol-5-yl-4'-(1-morpholin-4-ylethyl)biphenyl-4-ol

理论计算性质

JChem

• Acid pKa: 8.714219
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3357565
• LogD (pH = 7.4): 2.9762645
• Log P: 3.1722605
• 摩尔折射率: 101.6668 cm^3
• 极化性: 41.40072 Å^3
• 极化表面积: 58.73 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: 1
• Log P: 3.18
• LOG S: -2.88
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 4