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

• ChemBase编号: 373228
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(nc(c(o1)C)CN1CCNCC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nc(c(o1)C)CN1CCNCC1
• InChI: InChI=1S/C18H25N3O2/c1-12-13(2)17(22-4)6-5-15(12)18-20-16(14(3)23-18)11-21-9-7-19-8-10-21/h5-6,19H,7-11H2,1-4H3
• InChIKey: ZIGIYSLGASRLPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.62848324
• LogD (pH = 7.4): 0.686903
• Log P: 2.4955807
• 摩尔折射率: 102.3402 cm^3
• 极化性: 35.92451 Å^3
• 极化表面积: 50.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.1
• 极化表面积: 50.53 Å^2
• 可自由旋转的化学键: 4