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

• ChemBase编号: 498237
• 分子式: C23H28N2O3S
• 平均质量: 412.54502
• 单一同位素质量: 412.18206377
• SMILES: c1(nc(c(o1)C)CN1CCC(C(c2sccc2)O)CC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1oc(c(n1)CN1CCC(CC1)C(c1cccs1)O)C
• InChI: InChI=1S/C23H28N2O3S/c1-3-27-20-8-5-4-7-18(20)23-24-19(16(2)28-23)15-25-12-10-17(11-13-25)22(26)21-9-6-14-29-21/h4-9,14,17,22,26H,3,10-13,15H2,1-2H3
• InChIKey: UVFBRSFMKUPWPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol
• IUPAC传统名: (1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol
• 别名: (1-{[2-(2-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): 1.9696233
• LogD (pH = 7.4): 3.5501702
• Log P: 3.837256
• 摩尔折射率: 125.966 cm^3
• 极化性: 45.258575 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: 3.21
• LOG S: -4.89
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5