3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[3-(1H-imidazol-1-yl)propyl]propanamide

• ChemBase编号: 336403
• 分子式: C21H27FN4O3
• 平均质量: 402.4624832
• 单一同位素质量: 402.20671896
• SMILES: N1C(Cc2c(cc(cc2)OC)F)(CCC(=O)NCCCn2cncc2)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)NCCCn2cncc2)CCC(=O)N1
• InChI: InChI=1S/C21H27FN4O3/c1-29-17-4-3-16(18(22)13-17)14-21(8-6-20(28)25-21)7-5-19(27)24-9-2-11-26-12-10-23-15-26/h3-4,10,12-13,15H,2,5-9,11,14H2,1H3,(H,24,27)(H,25,28)
• InChIKey: FRAQYAOCTKFHJJ-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-(1H-imidazol-1-yl)propyl]propanamide
• IUPAC传统名: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[3-(imidazol-1-yl)propyl]propanamide
• 别名: 3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[3-(1H-imidazol-1-yl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.454838
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2565325
• LogD (pH = 7.4): 0.7207031
• Log P: 0.7893688
• 摩尔折射率: 106.9287 cm^3
• 极化性: 40.910934 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.56
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 9