methyl 4-[({4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl}methyl)carbamoyl]butanoate

• ChemBase编号: 453239
• 分子式: C26H31N5O4
• 平均质量: 477.55544
• 单一同位素质量: 477.2376045
• SMILES: c1(nc(nc2c1cccc2)CNC(=O)CCCC(=O)OC)N1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COC(=O)CCCC(=O)NCc1nc2ccccc2c(n1)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C26H31N5O4/c1-34-22-11-6-5-10-21(22)30-14-16-31(17-15-30)26-19-8-3-4-9-20(19)28-23(29-26)18-27-24(32)12-7-13-25(33)35-2/h3-6,8-11H,7,12-18H2,1-2H3,(H,27,32)
• InChIKey: RHTGTTJUXOZDSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl}methyl)carbamoyl]butanoate
• IUPAC传统名: methyl 4-[({4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl}methyl)carbamoyl]butanoate
• 别名: methyl 5-[({4-[4-(2-methoxyphenyl)-1-piperazinyl]-2-quinazolinyl}methyl)amino]-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 13.227665
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.659849
• LogD (pH = 7.4): 3.668113
• Log P: 3.6682198
• 摩尔折射率: 134.2457 cm^3
• 极化性: 51.937977 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.9
• LOG S: -6.27
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 8