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

• ChemBase编号: 348585
• 分子式: C25H27FN4O4
• 平均质量: 466.5046832
• 单一同位素质量: 466.20163358
• SMILES: n1c(noc1CN(C(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)F)OC)C)c1ccccc1
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)N(Cc2onc(n2)c2ccccc2)C)CCC(=O)N1
• InChI: InChI=1S/C25H27FN4O4/c1-30(16-22-27-24(29-34-22)18-6-4-3-5-7-18)23(32)11-13-25(12-10-21(31)28-25)15-17-8-9-19(26)20(14-17)33-2/h3-9,14H,10-13,15-16H2,1-2H3,(H,28,31)
• InChIKey: VCUAYSYZRSYOHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.259766
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9912972
• LogD (pH = 7.4): 2.991297
• Log P: 2.9912975
• 摩尔折射率: 134.9863 cm^3
• 极化性: 47.628822 Å^3
• 极化表面积: 97.56 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: 1
• Log P: 2.19
• LOG S: -3.63
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 8