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

• ChemBase ID: 335131
• Molecular Formular: C20H24FN3O3S
• Molecular Mass: 405.4862632
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propanamide
• IUPAC Traditional name: 3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propanamide
• Synonyms: 3-[2-(2-fluoro-5-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.641092
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4101363
• LogD (pH = 7.4): 1.4102806
• Log P: 1.4102848
• Molar Refractivity: 103.8623 cm^3
• Polarizability: 39.98643 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.66
• LOG S: -2.81
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 7