5-[(3-methoxyphenyl)methyl]-5-{3-oxo-3-[4-(quinazolin-2-yl)piperazin-1-yl]propyl}pyrrolidin-2-one

• ChemBase编号: 543874
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: c1(nc2c(cn1)cccc2)N1CCN(C(=O)CCC2(NC(=O)CC2)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC1(CCC(=O)N2CCN(CC2)c2ncc3c(n2)cccc3)CCC(=O)N1
• InChI: InChI=1S/C27H31N5O3/c1-35-22-7-4-5-20(17-22)18-27(11-9-24(33)30-27)12-10-25(34)31-13-15-32(16-14-31)26-28-19-21-6-2-3-8-23(21)29-26/h2-8,17,19H,9-16,18H2,1H3,(H,30,33)
• InChIKey: BZWKVBQCWUHDOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-methoxyphenyl)methyl]-5-{3-oxo-3-[4-(quinazolin-2-yl)piperazin-1-yl]propyl}pyrrolidin-2-one
• IUPAC传统名: 5-[(3-methoxyphenyl)methyl]-5-{3-oxo-3-[4-(quinazolin-2-yl)piperazin-1-yl]propyl}pyrrolidin-2-one
• 别名: 5-(3-methoxybenzyl)-5-{3-oxo-3-[4-(2-quinazolinyl)-1-piperazinyl]propyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.973932
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7659633
• LogD (pH = 7.4): 2.7722185
• Log P: 2.7722988
• 摩尔折射率: 134.0402 cm^3
• 极化性: 52.354733 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.92
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6