5-(furan-2-ylmethyl)-5-{3-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase编号: 337477
• 分子式: C24H29N3O5
• 平均质量: 439.50416
• 单一同位素质量: 439.21072104
• SMILES: C(=O)(N1CCN(C(=O)CCC2(NC(=O)CC2)Cc2occc2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)CCC1(CCC(=O)N1)Cc1ccco1
• InChI: InChI=1S/C24H29N3O5/c1-31-19-6-4-18(5-7-19)23(30)27-14-12-26(13-15-27)22(29)9-11-24(10-8-21(28)25-24)17-20-3-2-16-32-20/h2-7,16H,8-15,17H2,1H3,(H,25,28)
• InChIKey: XGJRCYMEDWSFBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(furan-2-ylmethyl)-5-{3-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC传统名: 5-(furan-2-ylmethyl)-5-{3-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• 别名: 5-(2-furylmethyl)-5-{3-[4-(4-methoxybenzoyl)-1-piperazinyl]-3-oxopropyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.753513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6631894
• LogD (pH = 7.4): 0.66318965
• Log P: 0.6631898
• 摩尔折射率: 118.2962 cm^3
• 极化性: 45.24355 Å^3
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.06
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 6