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

• ChemBase编号: 755526
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(nc(c(o1)C)CN1C(CN(CC1)c1ccccc1)C)c1cocc1
• Canonical SMILES: CC1CN(CCN1Cc1nc(oc1C)c1cocc1)c1ccccc1
• InChI: InChI=1S/C20H23N3O2/c1-15-12-23(18-6-4-3-5-7-18)10-9-22(15)13-19-16(2)25-20(21-19)17-8-11-24-14-17/h3-8,11,14-15H,9-10,12-13H2,1-2H3
• InChIKey: INNUPVHTQLDAKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8367755
• LogD (pH = 7.4): 3.2756784
• Log P: 3.4573977
• 摩尔折射率: 108.52 cm^3
• 极化性: 37.80372 Å^3
• 极化表面积: 45.65 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: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.27
• 极化表面积: 45.65 Å^2
• 可自由旋转的化学键: 4