2-[2-methyl-4-(4-methylphenyl)-5-oxopiperazine-1-carbonyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 476034
• 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)N1CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C21H20N4O3/c1-13-7-9-15(10-8-13)25-11-14(2)24(12-18(25)26)21(28)19-22-17-6-4-3-5-16(17)20(27)23-19/h3-10,14H,11-12H2,1-2H3,(H,22,23,27)
• InChIKey: BTYZTNADWONRBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-4-(4-methylphenyl)-5-oxopiperazine-1-carbonyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-[2-methyl-4-(4-methylphenyl)-5-oxopiperazine-1-carbonyl]-3H-quinazolin-4-one
• 别名: 2-{[2-methyl-4-(4-methylphenyl)-5-oxo-1-piperazinyl]carbonyl}-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 7.746972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9060928
• LogD (pH = 7.4): 1.7686795
• Log P: 1.9082669
• 摩尔折射率: 105.7692 cm^3
• 极化性: 39.082184 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.28
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2