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

• ChemBase编号: 595552
• 分子式: C20H24FN3O3S
• 平均质量: 405.4862632
• 单一同位素质量: 405.15224086
• SMILES: N1C(Cc2c(ccc(c2)OC)F)(CCC(=O)NCCc2ncsc2)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)NCCc2cscn2)CCC(=O)N1)F
• InChI: InChI=1S/C20H24FN3O3S/c1-27-16-2-3-17(21)14(10-16)11-20(8-5-19(26)24-20)7-4-18(25)22-9-6-15-12-28-13-23-15/h2-3,10,12-13H,4-9,11H2,1H3,(H,22,25)(H,24,26)
• InChIKey: YZBTXUSGNNBSSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1312275
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5239435
• LogD (pH = 7.4): 1.5242283
• Log P: 1.5242327
• 摩尔折射率: 104.121 cm^3
• 极化性: 40.065052 Å^3
• 极化表面积: 80.32 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: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.69
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 8