2-(1,2-oxazol-5-yl)-4-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}phenol

• ChemBase编号: 849598
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: c1(c2oncc2)cc(c2cc(C(N3CCCC3)C)ccc2)ccc1O
• Canonical SMILES: CC(c1cccc(c1)c1ccc(c(c1)c1ccno1)O)N1CCCC1
• InChI: InChI=1S/C21H22N2O2/c1-15(23-11-2-3-12-23)16-5-4-6-17(13-16)18-7-8-20(24)19(14-18)21-9-10-22-25-21/h4-10,13-15,24H,2-3,11-12H2,1H3
• InChIKey: QPKMTNXKOVBWRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.602896
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6167797
• LogD (pH = 7.4): 1.845905
• Log P: 2.8714
• 摩尔折射率: 100.1333 cm^3
• 极化性: 40.75526 Å^3
• 极化表面积: 49.5 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: 4
• 质子供体: 1
• Log P: 3.9
• LOG S: -3.38
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4