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

• ChemBase编号: 550112
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(C(=O)N2CC(=O)N(c3cc(OC)ccc3)CC2)cc(oc1C)C(C)C
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C20H24N2O4/c1-13(2)18-11-17(14(3)26-18)20(24)21-8-9-22(19(23)12-21)15-6-5-7-16(10-15)25-4/h5-7,10-11,13H,8-9,12H2,1-4H3
• InChIKey: RMFQCYYHGOZPKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.286841
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1452568
• LogD (pH = 7.4): 2.1452565
• Log P: 2.1452568
• 摩尔折射率: 98.7102 cm^3
• 极化性: 37.212933 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.22
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4