4-(5-methyl-1-benzofuran-2-carbonyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 391204
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccc(cc2)C)oc2c(c1)cc(cc2)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1oc2c(c1)cc(cc2)C
• InChI: InChI=1S/C21H20N2O3/c1-14-3-6-17(7-4-14)23-10-9-22(13-20(23)24)21(25)19-12-16-11-15(2)5-8-18(16)26-19/h3-8,11-12H,9-10,13H2,1-2H3
• InChIKey: KGIMVUMCJCHBLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-1-benzofuran-2-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(5-methyl-1-benzofuran-2-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(5-methyl-1-benzofuran-2-yl)carbonyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.292581
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9820318
• LogD (pH = 7.4): 2.9820318
• Log P: 2.9820318
• 摩尔折射率: 99.2396 cm^3
• 极化性: 38.5008 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.58
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2