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

• ChemBase编号: 592959
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(CN(Cc2nocc2)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1nocc1
• InChI: InChI=1S/C19H27N3O3/c1-15-11-16(3-4-19(15)24-2)12-22-8-7-21(14-18(22)5-9-23)13-17-6-10-25-20-17/h3-4,6,10-11,18,23H,5,7-9,12-14H2,1-2H3
• InChIKey: NRBZUMBLPJBQAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-(1,2-oxazol-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-(1,2-oxazol-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(3-isoxazolylmethyl)-1-(4-methoxy-3-methylbenzyl)-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): -0.45008868
• LogD (pH = 7.4): 1.2511694
• Log P: 1.7176275
• 摩尔折射率: 98.5155 cm^3
• 极化性: 37.85891 Å^3
• 极化表面积: 61.97 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: 6
• 质子供体: 1
• Log P: 2.17
• LOG S: -0.95
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 6