({4-[4-(furan-2-carbonyl)piperazin-1-yl]quinazolin-2-yl}methyl)[1-(4-methoxyphenyl)ethyl]methylamine

• ChemBase编号: 579435
• 分子式: C28H31N5O3
• 平均质量: 485.57744
• 单一同位素质量: 485.24268988
• SMILES: c1(nc(nc2c1cccc2)CN(C(c1ccc(cc1)OC)C)C)N1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: COc1ccc(cc1)C(N(Cc1nc(N2CCN(CC2)C(=O)c2ccco2)c2c(n1)cccc2)C)C
• InChI: InChI=1S/C28H31N5O3/c1-20(21-10-12-22(35-3)13-11-21)31(2)19-26-29-24-8-5-4-7-23(24)27(30-26)32-14-16-33(17-15-32)28(34)25-9-6-18-36-25/h4-13,18,20H,14-17,19H2,1-3H3
• InChIKey: DHFXQCPRNCNPDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[4-(furan-2-carbonyl)piperazin-1-yl]quinazolin-2-yl}methyl)[1-(4-methoxyphenyl)ethyl]methylamine
• IUPAC传统名: ({4-[4-(furan-2-carbonyl)piperazin-1-yl]quinazolin-2-yl}methyl)[1-(4-methoxyphenyl)ethyl]methylamine
• 别名: ({4-[4-(2-furoyl)-1-piperazinyl]-2-quinazolinyl}methyl)[1-(4-methoxyphenyl)ethyl]methylamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5266578
• LogD (pH = 7.4): 4.480922
• Log P: 4.5277443
• 摩尔折射率: 140.4733 cm^3
• 极化性: 54.121056 Å^3
• 极化表面积: 74.94 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: 6
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.45
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 6