N-[(2,4-difluorophenyl)methyl]-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase编号: 347348
• 分子式: C19H20F2N2O3
• 平均质量: 362.3705064
• 单一同位素质量: 362.14419895
• SMILES: N1C(Cc2occc2)(CCC(=O)NCc2c(cc(cc2)F)F)CCC1=O
• Canonical SMILES: O=C(NCc1ccc(cc1F)F)CCC1(CCC(=O)N1)Cc1ccco1
• InChI: InChI=1S/C19H20F2N2O3/c20-14-4-3-13(16(21)10-14)12-22-17(24)5-7-19(8-6-18(25)23-19)11-15-2-1-9-26-15/h1-4,9-10H,5-8,11-12H2,(H,22,24)(H,23,25)
• InChIKey: QBZFKSBWIDZDBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-difluorophenyl)methyl]-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC传统名: N-[(2,4-difluorophenyl)methyl]-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• 别名: N-(2,4-difluorobenzyl)-3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.951837
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6788735
• LogD (pH = 7.4): 1.6788726
• Log P: 1.6788737
• 摩尔折射率: 90.9899 cm^3
• 极化性: 34.49546 Å^3
• 极化表面积: 71.34 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: 3
• 质子供体: 2
• Log P: 2.07
• LOG S: -2.51
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 7