3-(3-{3-methyl-4-[2-(methylsulfanyl)phenyl]-5-oxopiperazin-1-yl}-3-oxopropyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 456890
• 分子式: C23H24N4O3S
• 平均质量: 436.52666
• 单一同位素质量: 436.15691165
• SMILES: N1(C(=O)CN(C(=O)CCn2c(=O)c3c(nc2)cccc3)CC1C)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1N1C(C)CN(CC1=O)C(=O)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C23H24N4O3S/c1-16-13-26(14-22(29)27(16)19-9-5-6-10-20(19)31-2)21(28)11-12-25-15-24-18-8-4-3-7-17(18)23(25)30/h3-10,15-16H,11-14H2,1-2H3
• InChIKey: IMBMFXLKTKVFCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{3-methyl-4-[2-(methylsulfanyl)phenyl]-5-oxopiperazin-1-yl}-3-oxopropyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-(3-{3-methyl-4-[2-(methylsulfanyl)phenyl]-5-oxopiperazin-1-yl}-3-oxopropyl)quinazolin-4-one
• 别名: 3-(3-{3-methyl-4-[2-(methylthio)phenyl]-5-oxo-1-piperazinyl}-3-oxopropyl)-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 15.258036
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9510373
• LogD (pH = 7.4): 1.9534116
• Log P: 1.9534419
• 摩尔折射率: 122.8822 cm^3
• 极化性: 45.884075 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.92
• LOG S: -2.82
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4