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

• ChemBase编号: 368547
• 分子式: C27H30FN5O3
• 平均质量: 491.5572032
• 单一同位素质量: 491.23326807
• SMILES: c1(c2c(ncn1)cccc2)N1CCN(C(=O)CCC2(NC(=O)CC2)Cc2c(cc(cc2)OC)F)CC1
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)N2CCN(CC2)c2ncnc3c2cccc3)CCC(=O)N1
• InChI: InChI=1S/C27H30FN5O3/c1-36-20-7-6-19(22(28)16-20)17-27(10-8-24(34)31-27)11-9-25(35)32-12-14-33(15-13-32)26-21-4-2-3-5-23(21)29-18-30-26/h2-7,16,18H,8-15,17H2,1H3,(H,31,34)
• InChIKey: YFRQMCDOXNASPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.73

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.471998
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7641957
• LogD (pH = 7.4): 2.8297665
• Log P: 2.8306723
• 摩尔折射率: 134.6241 cm^3
• 极化性: 52.015606 Å^3
• 极化表面积: 87.66 Å^2