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

• ChemBase编号: 618480
• 分子式: C18H19ClN2O3
• 平均质量: 346.80806
• 单一同位素质量: 346.10842016
• SMILES: c1(C(=O)N2CC(=O)N(CC2C)c2ccc(cc2)Cl)c(oc(c1)C)C
• Canonical SMILES: Clc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C18H19ClN2O3/c1-11-9-21(15-6-4-14(19)5-7-15)17(22)10-20(11)18(23)16-8-12(2)24-13(16)3/h4-8,11H,9-10H2,1-3H3
• InChIKey: RLHGUISUUWROOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-4-(2,5-dimethylfuran-3-carbonyl)-5-methylpiperazin-2-one
• IUPAC传统名: 1-(4-chlorophenyl)-4-(2,5-dimethylfuran-3-carbonyl)-5-methylpiperazin-2-one
• 别名: 1-(4-chlorophenyl)-4-(2,5-dimethyl-3-furoyl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.280057
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4360523
• LogD (pH = 7.4): 2.4360523
• Log P: 2.4360523
• 摩尔折射率: 92.475 cm^3
• 极化性: 34.74359 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: 3.21
• LOG S: -4.47
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2