1-(4-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 572179
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(nc(c(o1)C)CN1CCN(C(=O)C)CC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1oc(c(n1)CN1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C19H25N3O3/c1-4-24-18-8-6-5-7-16(18)19-20-17(14(2)25-19)13-21-9-11-22(12-10-21)15(3)23/h5-8H,4,9-13H2,1-3H3
• InChIKey: CNNRSWCGLSTVIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)ethanone
• 别名: 1-acetyl-4-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8850757
• LogD (pH = 7.4): 1.4217465
• Log P: 1.435488
• 摩尔折射率: 106.5723 cm^3
• 极化性: 37.60555 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -1.44
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3