4-(2,3-dihydro-1-benzofuran-2-carbonyl)-6-methyl-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 364845
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: N1(C(=O)CN(C(=O)C2Oc3c(C2)cccc3)CC1C)c1c(C)cccc1
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)N1CC(C)N(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C21H22N2O3/c1-14-7-3-5-9-17(14)23-15(2)12-22(13-20(23)24)21(25)19-11-16-8-4-6-10-18(16)26-19/h3-10,15,19H,11-13H2,1-2H3
• InChIKey: WFJHWSMIRBTMPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1-benzofuran-2-carbonyl)-6-methyl-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(2,3-dihydro-1-benzofuran-2-carbonyl)-6-methyl-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-6-methyl-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.107193
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.720635
• LogD (pH = 7.4): 2.720635
• Log P: 2.720635
• 摩尔折射率: 98.2451 cm^3
• 极化性: 38.040485 Å^3
• 极化表面积: 49.85 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: 4.33
• LOG S: -3.06
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2