3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}propanamide

• ChemBase ID: 404025
• Molecular Formular: C21H23FN4O3S
• Molecular Mass: 430.4957232
• Monoisotopic Mass: 430.14748984
• SMILES: c12nc(cn1ccs2)CNC(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)NCc2cn3c(n2)scc3)CCC(=O)N1
• InChI: InChI=1S/C21H23FN4O3S/c1-29-17-10-14(2-3-16(17)22)11-21(7-5-19(28)25-21)6-4-18(27)23-12-15-13-26-8-9-30-20(26)24-15/h2-3,8-10,13H,4-7,11-12H2,1H3,(H,23,27)(H,25,28)
• InChIKey: FEFXHFULWSQTHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}propanamide
• IUPAC Traditional name: 3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}propanamide
• Synonyms: 3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.219423
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4384259
• LogD (pH = 7.4): 1.448304
• Log P: 1.4484321
• Molar Refractivity: 121.6676 cm^3
• Polarizability: 42.10677 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.44
• LOG S: -3.32
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 7