1-(azepan-2-ylmethyl)-3-(2,5-difluorophenyl)urea

• ChemBase ID: 690234
• Molecular Formular: C14H19F2N3O
• Molecular Mass: 283.3169664
• Monoisotopic Mass: 283.14961868
• SMILES: C(=O)(Nc1cc(ccc1F)F)NCC1NCCCCC1
• Canonical SMILES: O=C(Nc1cc(F)ccc1F)NCC1CCCCCN1
• InChI: InChI=1S/C14H19F2N3O/c15-10-5-6-12(16)13(8-10)19-14(20)18-9-11-4-2-1-3-7-17-11/h5-6,8,11,17H,1-4,7,9H2,(H2,18,19,20)
• InChIKey: XWYDOBCGGPGEJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-2-ylmethyl)-3-(2,5-difluorophenyl)urea
• IUPAC Traditional name: 1-(azepan-2-ylmethyl)-3-(2,5-difluorophenyl)urea
• Synonyms: N-(azepan-2-ylmethyl)-N'-(2,5-difluorophenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.3036375
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.8362159
• LogD (pH = 7.4): -0.05427462
• Log P: 2.1732292
• Molar Refractivity: 74.0648 cm^3
• Polarizability: 27.587399 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.8
• LOG S: -3.66
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 3