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

• ChemBase编号: 316928
• 分子式: C17H17ClN2O4
• 平均质量: 348.78088
• 单一同位素质量: 348.08768471
• SMILES: N1(C(=O)c2oc(cc2)OC)CC(=O)N(CC1C)c1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(o1)C(=O)N1CC(=O)N(CC1C)c1cccc(c1)Cl
• InChI: InChI=1S/C17H17ClN2O4/c1-11-9-20(13-5-3-4-12(18)8-13)15(21)10-19(11)17(22)14-6-7-16(23-2)24-14/h3-8,11H,9-10H2,1-2H3
• InChIKey: XPSIKWXBZCWOCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.274592
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8885506
• LogD (pH = 7.4): 1.8885506
• Log P: 1.8885506
• 摩尔折射率: 87.7696 cm^3
• 极化性: 33.78692 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.36
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 3