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

• ChemBase编号: 588924
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: N1(C(=O)c2cc3cc(oc3cc2)C)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C22H22N2O3/c1-14-4-7-19(8-5-14)24-12-15(2)23(13-21(24)25)22(26)17-6-9-20-18(11-17)10-16(3)27-20/h4-11,15H,12-13H2,1-3H3
• InChIKey: CMZFEGUKYIBLOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.283332
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1647456
• LogD (pH = 7.4): 3.1647456
• Log P: 3.1647458
• 摩尔折射率: 103.8894 cm^3
• 极化性: 40.33472 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: 3.03
• LOG S: -4.43
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2