1-(3,5-dimethylphenyl)-4-(2-methyl-1-benzofuran-5-carbonyl)piperazin-2-one

• ChemBase编号: 795443
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: N1(C(=O)CN(C(=O)c2cc3cc(oc3cc2)C)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C22H22N2O3/c1-14-8-15(2)10-19(9-14)24-7-6-23(13-21(24)25)22(26)17-4-5-20-18(12-17)11-16(3)27-20/h4-5,8-12H,6-7,13H2,1-3H3
• InChIKey: OYIGPSZMMUKUMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-(2-methyl-1-benzofuran-5-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-(2-methyl-1-benzofuran-5-carbonyl)piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-[(2-methyl-1-benzofuran-5-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.291276
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2615921
• LogD (pH = 7.4): 3.261592
• Log P: 3.2615921
• 摩尔折射率: 104.5118 cm^3
• 极化性: 40.257313 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: 2.99
• LOG S: -4.4
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2