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

• ChemBase编号: 767907
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: n1c(noc1C(C)C)N1CC(N(Cc2c(OCC)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)c1noc(n1)C(C)C
• InChI: InChI=1S/C20H30N4O3/c1-4-26-18-8-6-5-7-16(18)13-23-10-11-24(14-17(23)9-12-25)20-21-19(15(2)3)27-22-20/h5-8,15,17,25H,4,9-14H2,1-3H3
• InChIKey: ZTXULZWOZAGMCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6446648
• LogD (pH = 7.4): 2.8985245
• Log P: 3.0050426
• 摩尔折射率: 107.3932 cm^3
• 极化性: 40.28464 Å^3
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.25
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 8