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

• ChemBase编号: 446727
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: n1c(c(oc1c1ccc(cc1)OCC)C)CN1C(CO)CCCC1
• Canonical SMILES: CCOc1ccc(cc1)c1nc(c(o1)C)CN1CCCCC1CO
• InChI: InChI=1S/C19H26N2O3/c1-3-23-17-9-7-15(8-10-17)19-20-18(14(2)24-19)12-21-11-5-4-6-16(21)13-22/h7-10,16,22H,3-6,11-13H2,1-2H3
• InChIKey: YLCYINQSULQHMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.111987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26538402
• LogD (pH = 7.4): 2.004916
• Log P: 2.5815053
• 摩尔折射率: 104.3555 cm^3
• 极化性: 37.0084 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.04
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 4