1-(2-chlorophenyl)-4-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]piperazin-2-one

• ChemBase编号: 843501
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: c1(C(=O)N2CC(=O)N(c3c(Cl)cccc3)CC2)cc(oc1C)C(C)C
• Canonical SMILES: O=C1CN(CCN1c1ccccc1Cl)C(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C19H21ClN2O3/c1-12(2)17-10-14(13(3)25-17)19(24)21-8-9-22(18(23)11-21)16-7-5-4-6-15(16)20/h4-7,10,12H,8-9,11H2,1-3H3
• InChIKey: MGUTUWDVXCIHQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-4-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]piperazin-2-one
• IUPAC传统名: 1-(2-chlorophenyl)-4-(5-isopropyl-2-methylfuran-3-carbonyl)piperazin-2-one
• 别名: 1-(2-chlorophenyl)-4-(5-isopropyl-2-methyl-3-furoyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.260216
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9069726
• LogD (pH = 7.4): 2.9069726
• Log P: 2.9069726
• 摩尔折射率: 97.0518 cm^3
• 极化性: 36.59139 Å^3
• 极化表面积: 53.76 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: 3
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.79
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3