5-methyl-1-phenyl-4-[2-(quinazolin-4-yloxy)acetyl]piperazin-2-one

• ChemBase编号: 382263
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: N1(C(=O)CN(C(=O)COc2c3c(ncn2)cccc3)C(C1)C)c1ccccc1
• Canonical SMILES: CC1CN(c2ccccc2)C(=O)CN1C(=O)COc1ncnc2c1cccc2
• InChI: InChI=1S/C21H20N4O3/c1-15-11-25(16-7-3-2-4-8-16)19(26)12-24(15)20(27)13-28-21-17-9-5-6-10-18(17)22-14-23-21/h2-10,14-15H,11-13H2,1H3
• InChIKey: OCVQLRKONLAZPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-phenyl-4-[2-(quinazolin-4-yloxy)acetyl]piperazin-2-one
• IUPAC传统名: 5-methyl-1-phenyl-4-[2-(quinazolin-4-yloxy)acetyl]piperazin-2-one
• 别名: 5-methyl-1-phenyl-4-[(4-quinazolinyloxy)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.256166
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0012736
• LogD (pH = 7.4): 2.0016384
• Log P: 2.001643
• 摩尔折射率: 103.205 cm^3
• 极化性: 40.892204 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.86
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4