2-(1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethan-1-ol

• ChemBase编号: 491333
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: c1(nc(c(o1)C)CN1C(CCO)CCCC1)c1c(OCC)cccc1
• Canonical SMILES: OCCC1CCCCN1Cc1nc(oc1C)c1ccccc1OCC
• InChI: InChI=1S/C20H28N2O3/c1-3-24-19-10-5-4-9-17(19)20-21-18(15(2)25-20)14-22-12-7-6-8-16(22)11-13-23/h4-5,9-10,16,23H,3,6-8,11-14H2,1-2H3
• InChIKey: ZJJFZODRBDUAHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethanol
• 别名: 2-(1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-piperidinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.924108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09177861
• LogD (pH = 7.4): 1.8631988
• Log P: 2.641465
• 摩尔折射率: 109.2209 cm^3
• 极化性: 38.85785 Å^3
• 极化表面积: 58.73 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: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.02
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5