2-(4-benzyl-2-methyl-3-oxopiperazine-1-carbonyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 552394
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N1C(C(=O)N(CC1)Cc1ccccc1)C
• Canonical SMILES: CC1C(=O)N(CCN1C(=O)c1nc2ccccc2c(=O)[nH]1)Cc1ccccc1
• InChI: InChI=1S/C21H20N4O3/c1-14-20(27)24(13-15-7-3-2-4-8-15)11-12-25(14)21(28)18-22-17-10-6-5-9-16(17)19(26)23-18/h2-10,14H,11-13H2,1H3,(H,22,23,26)
• InChIKey: PDTMZMWEPYWGIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-2-methyl-3-oxopiperazine-1-carbonyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-(4-benzyl-2-methyl-3-oxopiperazine-1-carbonyl)-3H-quinazolin-4-one
• 别名: 2-[(4-benzyl-2-methyl-3-oxo-1-piperazinyl)carbonyl]-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 7.747029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6113756
• LogD (pH = 7.4): 1.4739767
• Log P: 1.6135494
• 摩尔折射率: 105.6381 cm^3
• 极化性: 39.167805 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.21
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3