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

• ChemBase编号: 335131
• 分子式: C20H24FN3O3S
• 平均质量: 405.4862632
• 单一同位素质量: 405.15224086
• SMILES: n1c(scc1C)CNC(=O)CCC1(NC(=O)CC1)Cc1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)NCc2scc(n2)C)CCC(=O)N1)F
• InChI: InChI=1S/C20H24FN3O3S/c1-13-12-28-19(23-13)11-22-17(25)5-7-20(8-6-18(26)24-20)10-14-9-15(27-2)3-4-16(14)21/h3-4,9,12H,5-8,10-11H2,1-2H3,(H,22,25)(H,24,26)
• InChIKey: KAWAKKBEZFVCRE-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-[(4-methyl-1,3-thiazol-2-yl)methyl]propanamide
• IUPAC传统名: 3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propanamide
• 别名: 3-[2-(2-fluoro-5-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.641092
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4101363
• LogD (pH = 7.4): 1.4102806
• Log P: 1.4102848
• 摩尔折射率: 103.8623 cm^3
• 极化性: 39.98643 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.66
• LOG S: -2.81
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 7