N-(2-fluorophenyl)-3-({[2-(1H-imidazol-2-yl)ethyl]carbamoyl}methyl)morpholine-4-carboxamide

• ChemBase ID: 491535
• Molecular Formular: C18H22FN5O3
• Molecular Mass: 375.3973832
• Monoisotopic Mass: 375.17066781
• SMILES: C(=O)(N1C(CC(=O)NCCc2ncc[nH]2)COCC1)Nc1c(F)cccc1
• Canonical SMILES: O=C(CC1COCCN1C(=O)Nc1ccccc1F)NCCc1ncc[nH]1
• InChI: InChI=1S/C18H22FN5O3/c19-14-3-1-2-4-15(14)23-18(26)24-9-10-27-12-13(24)11-17(25)22-6-5-16-20-7-8-21-16/h1-4,7-8,13H,5-6,9-12H2,(H,20,21)(H,22,25)(H,23,26)
• InChIKey: IEUPGFFALGPFOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-3-({[2-(1H-imidazol-2-yl)ethyl]carbamoyl}methyl)morpholine-4-carboxamide
• IUPAC Traditional name: N-(2-fluorophenyl)-3-({[2-(1H-imidazol-2-yl)ethyl]carbamoyl}methyl)morpholine-4-carboxamide
• Synonyms: N-(2-fluorophenyl)-3-(2-{[2-(1H-imidazol-2-yl)ethyl]amino}-2-oxoethyl)-4-morpholinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.382963
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.4334971
• LogD (pH = 7.4): 0.30633473
• Log P: 0.3566431
• Molar Refractivity: 97.4489 cm^3
• Polarizability: 36.58496 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.02
• LOG S: -2.38
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 6