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

• ChemBase编号: 620423
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(Cc2nocc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1nocc1
• InChI: InChI=1S/C19H27N3O3/c1-2-24-19-6-4-3-5-16(19)13-22-10-9-21(15-18(22)7-11-23)14-17-8-12-25-20-17/h3-6,8,12,18,23H,2,7,9-11,13-15H2,1H3
• InChIKey: VJKDAOVKOIUUPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-4-(1,2-oxazol-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-4-(1,2-oxazol-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(2-ethoxybenzyl)-4-(3-isoxazolylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3119918
• LogD (pH = 7.4): 1.2712389
• Log P: 1.561014
• 摩尔折射率: 98.2229 cm^3
• 极化性: 37.93477 Å^3
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.2
• LOG S: -0.38
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 6