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

• ChemBase编号: 698497
• 分子式: C21H24ClN3O2
• 平均质量: 385.88716
• 单一同位素质量: 385.1557047
• SMILES: n1c(oc(c1CN1CCN(c2cc(ccc2C)Cl)CC1)C)c1oc(cc1)C
• Canonical SMILES: Clc1ccc(c(c1)N1CCN(CC1)Cc1nc(oc1C)c1ccc(o1)C)C
• InChI: InChI=1S/C21H24ClN3O2/c1-14-4-6-17(22)12-19(14)25-10-8-24(9-11-25)13-18-16(3)27-21(23-18)20-7-5-15(2)26-20/h4-7,12H,8-11,13H2,1-3H3
• InChIKey: ZGNVXQTVUJATLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.075764
• LogD (pH = 7.4): 4.2027516
• Log P: 4.277851
• 摩尔折射率: 118.9744 cm^3
• 极化性: 41.35624 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: 4.58
• LOG S: -5.38
• 极化表面积: 45.65 Å^2
• 可自由旋转的化学键: 4