N-(3,5-difluorophenyl)-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 520927
• Molecular Formular: C18H20F2N4O
• Molecular Mass: 346.3744064
• Monoisotopic Mass: 346.16051772
• SMILES: C(=O)(N1CCN(Cc2ncccc2)CCC1)Nc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)NC(=O)N1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C18H20F2N4O/c19-14-10-15(20)12-17(11-14)22-18(25)24-7-3-6-23(8-9-24)13-16-4-1-2-5-21-16/h1-2,4-5,10-12H,3,6-9,13H2,(H,22,25)
• InChIKey: VAUBJUVKJQVTMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-difluorophenyl)-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-(3,5-difluorophenyl)-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide
• Synonyms: N-(3,5-difluorophenyl)-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.465974
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9587789
• LogD (pH = 7.4): 2.0392678
• Log P: 2.1055186
• Molar Refractivity: 92.6729 cm^3
• Polarizability: 34.410404 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.0
• LOG S: -2.13
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3