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

• ChemBase编号: 645721
• 分子式: C19H20ClN3O2
• 平均质量: 357.834
• 单一同位素质量: 357.12440458
• SMILES: c1(nc(c(o1)C)CN1CCN(c2cc(Cl)ccc2)CC1)c1cocc1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)Cc1nc(oc1C)c1cocc1
• InChI: InChI=1S/C19H20ClN3O2/c1-14-18(21-19(25-14)15-5-10-24-13-15)12-22-6-8-23(9-7-22)17-4-2-3-16(20)11-17/h2-5,10-11,13H,6-9,12H2,1H3
• InChIKey: MPZORDLDDZREBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(3-chlorophenyl)-4-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• 别名: 1-(3-chlorophenyl)-4-{[2-(3-furyl)-5-methyl-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): 2.3593688
• LogD (pH = 7.4): 3.554373
• Log P: 3.6448674
• 摩尔折射率: 108.906 cm^3
• 极化性: 37.828262 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: 3.37
• LOG S: -3.74
• 极化表面积: 45.65 Å^2
• 可自由旋转的化学键: 4