N-[3-(difluoromethoxy)phenyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 699799
• Molecular Formular: C19H22F2N4O2
• Molecular Mass: 376.4003864
• Monoisotopic Mass: 376.1710824
• SMILES: C(=O)(N1CCN(c2cc(ncc2)C)CCC1)Nc1cc(OC(F)F)ccc1
• Canonical SMILES: FC(Oc1cccc(c1)NC(=O)N1CCCN(CC1)c1ccnc(c1)C)F
• InChI: InChI=1S/C19H22F2N4O2/c1-14-12-16(6-7-22-14)24-8-3-9-25(11-10-24)19(26)23-15-4-2-5-17(13-15)27-18(20)21/h2,4-7,12-13,18H,3,8-11H2,1H3,(H,23,26)
• InChIKey: XJKUJXMQPPZDMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(difluoromethoxy)phenyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-[3-(difluoromethoxy)phenyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• Synonyms: N-[3-(difluoromethoxy)phenyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.967589
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3578105
• LogD (pH = 7.4): 1.5527581
• Log P: 2.805747
• Molar Refractivity: 99.7118 cm^3
• Polarizability: 36.58128 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.63
• LOG S: -4.19
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4