(1-methyl-4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperazin-2-yl)methanol

• ChemBase编号: 378563
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CC(N(CC1)C)CO
• Canonical SMILES: OCC1CN(CCN1C)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C23H27N3O3/c1-17-22(15-26-12-11-25(2)19(14-26)16-27)24-23(28-17)18-7-6-10-21(13-18)29-20-8-4-3-5-9-20/h3-10,13,19,27H,11-12,14-16H2,1-2H3
• InChIKey: ZEBMQXGTNLAZAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.072545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7375548
• LogD (pH = 7.4): 2.4307292
• Log P: 2.8794093
• 摩尔折射率: 123.2926 cm^3
• 极化性: 44.513935 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: 3.75
• LOG S: -4.26
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 6