1-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(thiophene-2-carbonyl)piperidine

• ChemBase编号: 463200
• 分子式: C23H26N2O3S
• 平均质量: 410.52914
• 单一同位素质量: 410.1664137
• SMILES: n1c(c(oc1c1ccc(cc1)OCC)C)CN1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: CCOc1ccc(cc1)c1nc(c(o1)C)CN1CCCC(C1)C(=O)c1cccs1
• InChI: InChI=1S/C23H26N2O3S/c1-3-27-19-10-8-17(9-11-19)23-24-20(16(2)28-23)15-25-12-4-6-18(14-25)22(26)21-7-5-13-29-21/h5,7-11,13,18H,3-4,6,12,14-15H2,1-2H3
• InChIKey: DJXRSSMCEHZUTC-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}-3-(thiophene-2-carbonyl)piperidine
• IUPAC传统名: 1-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(thiophene-2-carbonyl)piperidine
• 别名: (1-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-piperidinyl)(2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.351892
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8162215
• LogD (pH = 7.4): 4.131136
• Log P: 4.2576127
• 摩尔折射率: 125.1859 cm^3
• 极化性: 44.70318 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 4.68
• LOG S: -5.2
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5