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

• ChemBase编号: 456647
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(nc(c(o1)C)CN1CCC(NC(=O)C)CC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1oc(c(n1)CN1CCC(CC1)NC(=O)C)C
• InChI: InChI=1S/C20H27N3O3/c1-4-25-19-8-6-5-7-17(19)20-22-18(14(2)26-20)13-23-11-9-16(10-12-23)21-15(3)24/h5-8,16H,4,9-13H2,1-3H3,(H,21,24)
• InChIKey: RVEZTVCJFIOSGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.30235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48309046
• LogD (pH = 7.4): 1.1009076
• Log P: 1.3914986
• 摩尔折射率: 111.0766 cm^3
• 极化性: 39.4464 Å^3
• 极化表面积: 67.6 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: 1.84
• LOG S: -3.38
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6