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

• ChemBase编号: 379259
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(nc(c(o1)C)CN1CCN(CC1)CCCCO)c1c(C)cccc1
• Canonical SMILES: OCCCCN1CCN(CC1)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C20H29N3O2/c1-16-7-3-4-8-18(16)20-21-19(17(2)25-20)15-23-12-10-22(11-13-23)9-5-6-14-24/h3-4,7-8,24H,5-6,9-15H2,1-2H3
• InChIKey: YUQRVOMSGYQYEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)butan-1-ol
• IUPAC传统名: 4-(4-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)butan-1-ol
• 别名: 4-(4-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.972566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.092537634
• LogD (pH = 7.4): 1.6753964
• Log P: 2.4100988
• 摩尔折射率: 111.9328 cm^3
• 极化性: 39.63482 Å^3
• 极化表面积: 52.74 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: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.3
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 7