ethyl 2-[2-(3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamido)ethyl]-1,3-thiazole-4-carboxylate

• ChemBase ID: 393820
• Molecular Formular: C23H28FN3O5S
• Molecular Mass: 477.5489232
• Monoisotopic Mass: 477.17337023
• SMILES: c1(nc(sc1)CCNC(=O)CCC1(NC(=O)CC1)Cc1c(cc(cc1)OC)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)CCNC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1F)OC
• InChI: InChI=1S/C23H28FN3O5S/c1-3-32-22(30)18-14-33-21(26-18)8-11-25-19(28)6-9-23(10-7-20(29)27-23)13-15-4-5-16(31-2)12-17(15)24/h4-5,12,14H,3,6-11,13H2,1-2H3,(H,25,28)(H,27,29)
• InChIKey: MPDIWVQPBDJSGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[2-(3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamido)ethyl]-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-[2-(3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamido)ethyl]-1,3-thiazole-4-carboxylate
• Synonyms: ethyl 2-[2-({3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanoyl}amino)ethyl]-1,3-thiazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.891705
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0620618
• LogD (pH = 7.4): 2.0620613
• Log P: 2.0620625
• Molar Refractivity: 120.3721 cm^3
• Polarizability: 46.4115 Å^3
• Polar Surface Area: 106.62 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.51
• LOG S: -3.95
• Polar Surface Area: 106.62 Å^2
• Rotatable Bonds: 9