2-(4-methylphenoxy)-1-[4-(quinazolin-4-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 581102
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(c2c(ncn1)cccc2)N1CCN(C(=O)COc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C21H22N4O2/c1-16-6-8-17(9-7-16)27-14-20(26)24-10-12-25(13-11-24)21-18-4-2-3-5-19(18)22-15-23-21/h2-9,15H,10-14H2,1H3
• InChIKey: CUUQXIQAQWIBKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylphenoxy)-1-[4-(quinazolin-4-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-methylphenoxy)-1-[4-(quinazolin-4-yl)piperazin-1-yl]ethanone
• 别名: 4-{4-[(4-methylphenoxy)acetyl]-1-piperazinyl}quinazoline

理论计算性质

JChem

• Acid pKa: 16.562807
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1654265
• LogD (pH = 7.4): 3.2309973
• Log P: 3.2319028
• 摩尔折射率: 104.8672 cm^3
• 极化性: 40.753838 Å^3
• 极化表面积: 58.56 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: 2.2
• LOG S: -3.72
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4