4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 726524
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: C1(=O)N(CCN(C1C)Cc1cnc(nc1)c1occc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C21H22N4O3/c1-15-21(26)25(17-5-7-18(27-2)8-6-17)10-9-24(15)14-16-12-22-20(23-13-16)19-4-3-11-28-19/h3-8,11-13,15H,9-10,14H2,1-2H3
• InChIKey: NQUVUUUPCFGJDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-{[2-(2-furyl)-5-pyrimidinyl]methyl}-1-(4-methoxyphenyl)-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.566946
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0514524
• LogD (pH = 7.4): 2.3889825
• Log P: 2.3955417
• 摩尔折射率: 115.5329 cm^3
• 极化性: 40.845955 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.51
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5