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

• ChemBase编号: 593509
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: c1(nc(c(o1)C)CN1C(c2nccs2)CCCC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN1CCCCC1c1nccs1
• InChI: InChI=1S/C21H25N3O2S/c1-3-25-19-10-5-4-8-16(19)20-23-17(15(2)26-20)14-24-12-7-6-9-18(24)21-22-11-13-27-21/h4-5,8,10-11,13,18H,3,6-7,9,12,14H2,1-2H3
• InChIKey: JXKKUYFNCVVVJP-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}-2-(1,3-thiazol-2-yl)piperidine
• IUPAC传统名: 1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine
• 别名: 1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.982663
• LogD (pH = 7.4): 3.8439827
• Log P: 3.880229
• 摩尔折射率: 117.2863 cm^3
• 极化性: 41.92257 Å^3
• 极化表面积: 51.39 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: 0
• Log P: 3.48
• LOG S: -3.99
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4