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

• ChemBase编号: 515123
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CCNCC1
• Canonical SMILES: Cc1oc(nc1CN1CCNCC1)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C21H23N3O2/c1-16-20(15-24-12-10-22-11-13-24)23-21(25-16)17-6-5-9-19(14-17)26-18-7-3-2-4-8-18/h2-9,14,22H,10-13,15H2,1H3
• InChIKey: OUMLPHMWCPERPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0032266132
• LogD (pH = 7.4): 1.3183967
• Log P: 3.1266963
• 摩尔折射率: 112.0354 cm^3
• 极化性: 40.22406 Å^3
• 极化表面积: 50.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.2
• LOG S: -4.33
• 极化表面积: 50.53 Å^2
• 可自由旋转的化学键: 5