3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide

• ChemBase编号: 398369
• 分子式: C24H25FN4O4
• 平均质量: 452.4781032
• 单一同位素质量: 452.18598352
• SMILES: n1c(noc1CNC(=O)CCC1(NC(=O)CC1)Cc1c(cc(cc1)OC)F)c1ccccc1
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)NCc2onc(n2)c2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C24H25FN4O4/c1-32-18-8-7-17(19(25)13-18)14-24(12-10-21(31)28-24)11-9-20(30)26-15-22-27-23(29-33-22)16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3,(H,26,30)(H,28,31)
• InChIKey: FPDQREYOUZXEDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
• IUPAC传统名: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
• 别名: 3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.190299
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7557104
• LogD (pH = 7.4): 2.7557042
• Log P: 2.7557106
• 摩尔折射率: 130.0896 cm^3
• 极化性: 45.794888 Å^3
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.31
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 8