1-(3-chlorophenyl)-4-(7-methyl-1-benzofuran-2-carbonyl)piperazin-2-one

• ChemBase编号: 776217
• 分子式: C20H17ClN2O3
• 平均质量: 368.81358
• 单一同位素质量: 368.09277009
• SMILES: c1(oc2c(c1)cccc2C)C(=O)N1CC(=O)N(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1=O)C(=O)c1cc2c(o1)c(C)ccc2
• InChI: InChI=1S/C20H17ClN2O3/c1-13-4-2-5-14-10-17(26-19(13)14)20(25)22-8-9-23(18(24)12-22)16-7-3-6-15(21)11-16/h2-7,10-11H,8-9,12H2,1H3
• InChIKey: WIJPOYYKYKWKQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-(7-methyl-1-benzofuran-2-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-(7-methyl-1-benzofuran-2-carbonyl)piperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-[(7-methyl-1-benzofuran-2-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.286246
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0726552
• LogD (pH = 7.4): 3.0726552
• Log P: 3.0726552
• 摩尔折射率: 99.0032 cm^3
• 极化性: 38.607674 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: 2.43
• LOG S: -3.96
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2