2-(ethylamino)-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase ID: 404409
• Molecular Formular: C18H21FN4O2S
• Molecular Mass: 376.4483432
• Monoisotopic Mass: 376.13692515
• SMILES: c1(c(nc(s1)NCC)C)C(=O)NC1CC(=O)N(C1)Cc1cc(F)ccc1
• Canonical SMILES: CCNc1nc(c(s1)C(=O)NC1CC(=O)N(C1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C18H21FN4O2S/c1-3-20-18-21-11(2)16(26-18)17(25)22-14-8-15(24)23(10-14)9-12-5-4-6-13(19)7-12/h4-7,14H,3,8-10H2,1-2H3,(H,20,21)(H,22,25)
• InChIKey: MFMPTTPBRSLFEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-(ethylamino)-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-methyl-1,3-thiazole-5-carboxamide
• Synonyms: 2-(ethylamino)-N-[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.425177
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5946333
• LogD (pH = 7.4): 1.594821
• Log P: 1.5948234
• Molar Refractivity: 98.9626 cm^3
• Polarizability: 36.57434 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.19
• LOG S: -2.96
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6