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

• ChemBase编号: 775901
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(nc(c(o1)C)CN1CCN(CC1)CCO)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: OCCN1CCN(CC1)Cc1nc(oc1C)c1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C22H27N3O3/c1-16-20(15-25-11-9-24(10-12-25)13-14-26)23-22(28-16)19-7-8-21(27-2)18-6-4-3-5-17(18)19/h3-8,26H,9-15H2,1-2H3
• InChIKey: BXZAPBALBRBBHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)ethanol
• 别名: 2-(4-{[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.009195959
• LogD (pH = 7.4): 1.7024114
• Log P: 2.1511605
• 摩尔折射率: 120.295 cm^3
• 极化性: 44.22817 Å^3
• 极化表面积: 61.97 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: 6
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.24
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 6