3-[(4S)-2,5-dioxoimidazolidin-4-yl]-N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]propanamide

• ChemBase ID: 643365
• Molecular Formular: C14H14FN5O3
• Molecular Mass: 319.2910632
• Monoisotopic Mass: 319.10806755
• SMILES: N1C(=O)N[C@H](C1=O)CCC(=O)NCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: O=C(NCc1nc2c([nH]1)ccc(c2)F)CC[C@@H]1NC(=O)NC1=O
• InChI: InChI=1S/C14H14FN5O3/c15-7-1-2-8-10(5-7)18-11(17-8)6-16-12(21)4-3-9-13(22)20-14(23)19-9/h1-2,5,9H,3-4,6H2,(H,16,21)(H,17,18)(H2,19,20,22,23)/t9-/m0/s1
• InChIKey: IBWJAMNXVMMYIF-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4S)-2,5-dioxoimidazolidin-4-yl]-N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]propanamide
• IUPAC Traditional name: 3-[(4S)-2,5-dioxoimidazolidin-4-yl]-N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]propanamide
• Synonyms: 3-[(4S)-2,5-dioxoimidazolidin-4-yl]-N-[(5-fluoro-1H-benzimidazol-2-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.630261
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.71954584
• LogD (pH = 7.4): -0.5956886
• Log P: -0.5912738
• Molar Refractivity: 76.1158 cm^3
• Polarizability: 30.207546 Å^3
• Polar Surface Area: 115.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.82
• LOG S: -2.14
• Polar Surface Area: 115.98 Å^2
• Rotatable Bonds: 5