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

• ChemBase ID: 817391
• Molecular Formular: C18H20FN3O2S
• Molecular Mass: 361.4337032
• Monoisotopic Mass: 361.12602612
• SMILES: N1(C(=O)CC(C1)NC(=O)CCc1c(ncs1)C)Cc1cc(F)ccc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)Cc1cccc(c1)F)CCc1scnc1C
• InChI: InChI=1S/C18H20FN3O2S/c1-12-16(25-11-20-12)5-6-17(23)21-15-8-18(24)22(10-15)9-13-3-2-4-14(19)7-13/h2-4,7,11,15H,5-6,8-10H2,1H3,(H,21,23)
• InChIKey: RRPGYTULCKZPDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.535686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.505388
• LogD (pH = 7.4): 1.5057172
• Log P: 1.5057213
• Molar Refractivity: 93.3533 cm^3
• Polarizability: 35.60781 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.29
• LOG S: -3.62
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6