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

• ChemBase编号: 613253
• 分子式: C23H28N2O3S
• 平均质量: 412.54502
• 单一同位素质量: 412.18206377
• SMILES: n1c(c(oc1c1ccc(cc1)OCC)C)CN1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: CCOc1ccc(cc1)c1oc(c(n1)CN1CCC(CC1)C(c1cccs1)O)C
• InChI: InChI=1S/C23H28N2O3S/c1-3-27-19-8-6-18(7-9-19)23-24-20(16(2)28-23)15-25-12-10-17(11-13-25)22(26)21-5-4-14-29-21/h4-9,14,17,22,26H,3,10-13,15H2,1-2H3
• InChIKey: OQIDMORKFLXVPP-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-4-yl)(thiophen-2-yl)methanol
• IUPAC传统名: (1-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol
• 别名: (1-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-piperidinyl)(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9237357
• LogD (pH = 7.4): 3.5264823
• Log P: 3.837256
• 摩尔折射率: 125.966 cm^3
• 极化性: 45.251617 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: 3.77
• LOG S: -5.03
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5