2-(4-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 428679
• 分子式: C21H25ClN4O3
• 平均质量: 416.9012
• 单一同位素质量: 416.16151836
• SMILES: n1c(noc1CN1CC(N(Cc2oc(cc2)C)CC1)CCO)c1ccc(cc1)Cl
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H25ClN4O3/c1-15-2-7-19(28-15)13-26-10-9-25(12-18(26)8-11-27)14-20-23-21(24-29-20)16-3-5-17(22)6-4-16/h2-7,18,27H,8-14H2,1H3
• InChIKey: NNXCCFDNVDSUDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl)ethanol
• 别名: 2-{4-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1986669
• LogD (pH = 7.4): 2.755899
• Log P: 3.0186555
• 摩尔折射率: 123.7909 cm^3
• 极化性: 43.49837 Å^3
• 极化表面积: 78.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.62
• LOG S: -2.89
• 极化表面积: 78.77 Å^2
• 可自由旋转的化学键: 7