4-(1-benzofuran-5-carbonyl)-1-(3-chlorophenyl)-5-methylpiperazin-2-one

• ChemBase编号: 753151
• 分子式: C20H17ClN2O3
• 平均质量: 368.81358
• 单一同位素质量: 368.09277009
• SMILES: N1(C(=O)c2cc3c(occ3)cc2)CC(=O)N(CC1C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CC(C)N(CC1=O)C(=O)c1ccc2c(c1)cco2
• InChI: InChI=1S/C20H17ClN2O3/c1-13-11-23(17-4-2-3-16(21)10-17)19(24)12-22(13)20(25)15-5-6-18-14(9-15)7-8-26-18/h2-10,13H,11-12H2,1H3
• InChIKey: YBUQOMMIXKABBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-benzofuran-5-carbonyl)-1-(3-chlorophenyl)-5-methylpiperazin-2-one
• IUPAC传统名: 4-(1-benzofuran-5-carbonyl)-1-(3-chlorophenyl)-5-methylpiperazin-2-one
• 别名: 4-(1-benzofuran-5-ylcarbonyl)-1-(3-chlorophenyl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.276966
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0558076
• LogD (pH = 7.4): 3.0558076
• Log P: 3.0558076
• 摩尔折射率: 98.5033 cm^3
• 极化性: 38.6744 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: 2.83
• LOG S: -4.31
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2