3-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 525149
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1CC(=O)N(CC1)C
• Canonical SMILES: O=C(N1CCN(C(=O)C1)C)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C15H16N4O3/c1-17-6-7-18(8-13(17)20)14(21)9-19-10-16-12-5-3-2-4-11(12)15(19)22/h2-5,10H,6-9H2,1H3
• InChIKey: PWGJEUOAXNQTJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: 0.71
• 极化表面积: 75.51 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.135323
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9874607
• LogD (pH = 7.4): -0.9863358
• Log P: -0.98632145
• 摩尔折射率: 81.2275 cm^3
• 极化性: 29.630663 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 2