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

• ChemBase编号: 562042
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(nc(c(o1)C)CN1C(CNCC1)C)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nc(c(o1)C)CN1CCNCC1C
• InChI: InChI=1S/C19H27N3O2/c1-12-10-20-8-9-22(12)11-17-15(4)24-19(21-17)16-6-7-18(23-5)14(3)13(16)2/h6-7,12,20H,8-11H2,1-5H3
• InChIKey: RAJCYFLMJIWLEE-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}-2-methylpiperazine
• IUPAC传统名: 1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methylpiperazine
• 别名: 1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methylpiperazine

理论计算性质

Provided by Chembridge

• Log P: 3.54
• LOG S: -3.62
• 极化表面积: 50.53 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 106.759 cm^3
• 极化性: 37.768246 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
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2466073
• LogD (pH = 7.4): 0.98121774
• Log P: 2.9121556