3-{2-[4-(3-methoxyphenyl)-3-methyl-5-oxopiperazin-1-yl]-2-oxoethyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 477249
• 分子式: C22H22N4O4
• 平均质量: 406.43448
• 单一同位素质量: 406.1641052
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1CC(=O)N(c2cc(OC)ccc2)C(C1)C
• Canonical SMILES: COc1cccc(c1)N1C(C)CN(CC1=O)C(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C22H22N4O4/c1-15-11-24(13-21(28)26(15)16-6-5-7-17(10-16)30-2)20(27)12-25-14-23-19-9-4-3-8-18(19)22(25)29/h3-10,14-15H,11-13H2,1-2H3
• InChIKey: LHKYZOMYYMXTAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.217507
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9294015
• LogD (pH = 7.4): 0.93052644
• Log P: 0.9305408
• 摩尔折射率: 111.8871 cm^3
• 极化性: 41.694614 Å^3
• 极化表面积: 82.52 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: 3.38
• LOG S: -2.14
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 3