5-(3,4-difluorophenoxymethyl)-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 359124
• Molecular Formular: C19H21F2N3O4
• Molecular Mass: 393.3845464
• Monoisotopic Mass: 393.15001261
• SMILES: c1(C(=O)N(CC2NC(=O)CC2)C(C)C)noc(c1)COc1cc(c(cc1)F)F
• Canonical SMILES: O=C1CCC(N1)CN(C(=O)c1noc(c1)COc1ccc(c(c1)F)F)C(C)C
• InChI: InChI=1S/C19H21F2N3O4/c1-11(2)24(9-12-3-6-18(25)22-12)19(26)17-8-14(28-23-17)10-27-13-4-5-15(20)16(21)7-13/h4-5,7-8,11-12H,3,6,9-10H2,1-2H3,(H,22,25)
• InChIKey: NHDMOHPALHSBOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-difluorophenoxymethyl)-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(3,4-difluorophenoxymethyl)-N-isopropyl-N-[(5-oxopyrrolidin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(3,4-difluorophenoxy)methyl]-N-isopropyl-N-[(5-oxo-2-pyrrolidinyl)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.417521
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8758566
• LogD (pH = 7.4): 1.8758563
• Log P: 1.8758566
• Molar Refractivity: 96.5124 cm^3
• Polarizability: 36.040028 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.59
• LOG S: -3.13
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 6