1-[4-({3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]ethan-1-one

• ChemBase编号: 329007
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: c1(C(=O)N2C(CCO)CCCC2)noc(c1)COc1ccc(C(=O)C)cc1
• Canonical SMILES: OCCC1CCCCN1C(=O)c1noc(c1)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C20H24N2O5/c1-14(24)15-5-7-17(8-6-15)26-13-18-12-19(21-27-18)20(25)22-10-3-2-4-16(22)9-11-23/h5-8,12,16,23H,2-4,9-11,13H2,1H3
• InChIKey: YIFGYPQPUYJSGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-({3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]ethanone
• 别名: 1-{4-[(3-{[2-(2-hydroxyethyl)-1-piperidinyl]carbonyl}-5-isoxazolyl)methoxy]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 15.761453
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3460754
• LogD (pH = 7.4): 1.3460754
• Log P: 1.3460754
• 摩尔折射率: 100.3258 cm^3
• 极化性: 37.8354 Å^3
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.75
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 7