1-(4-{[3-(4-ethylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}-3-methoxyphenyl)ethan-1-one

• ChemBase编号: 341002
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: c1(noc(c1)COc1c(cc(C(=O)C)cc1)OC)C(=O)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1noc(c1)COc1ccc(cc1OC)C(=O)C
• InChI: InChI=1S/C20H25N3O5/c1-4-22-7-9-23(10-8-22)20(25)17-12-16(28-21-17)13-27-18-6-5-15(14(2)24)11-19(18)26-3/h5-6,11-12H,4,7-10,13H2,1-3H3
• InChIKey: ZSZCAMOUPLDHQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(4-ethylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}-3-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(4-ethylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}-3-methoxyphenyl)ethanone
• 别名: 1-[4-({3-[(4-ethyl-1-piperazinyl)carbonyl]-5-isoxazolyl}methoxy)-3-methoxyphenyl]ethanone

理论计算性质

JChem

• Acid pKa: 16.135126
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.18579355
• LogD (pH = 7.4): 1.0192953
• Log P: 1.1123407
• 摩尔折射率: 104.6178 cm^3
• 极化性: 39.4208 Å^3
• 极化表面积: 85.11 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: 7
• 质子供体: 0
• Log P: 1.46
• LOG S: -1.62
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 5