[2-({4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl}methyl)phenyl]methanol

• ChemBase编号: 537261
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(C(=O)N2CCN(Cc3c(CO)cccc3)CC2)cc(no1)CC(C)C
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C(=O)c1onc(c1)CC(C)C
• InChI: InChI=1S/C20H27N3O3/c1-15(2)11-18-12-19(26-21-18)20(25)23-9-7-22(8-10-23)13-16-5-3-4-6-17(16)14-24/h3-6,12,15,24H,7-11,13-14H2,1-2H3
• InChIKey: GOFDDNMMATUQDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-({4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl}methyl)phenyl]methanol
• IUPAC传统名: [2-({4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl}methyl)phenyl]methanol
• 别名: [2-({4-[(3-isobutylisoxazol-5-yl)carbonyl]piperazin-1-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.946132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1434937
• LogD (pH = 7.4): 1.896836
• Log P: 1.9235215
• 摩尔折射率: 102.0959 cm^3
• 极化性: 38.498215 Å^3
• 极化表面积: 69.81 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: 2.19
• LOG S: -3.68
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6