N-(4-cyano-2,5-difluorophenyl)-4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide

• ChemBase ID: 615149
• Molecular Formular: C17H20F2N4O3
• Molecular Mass: 366.3625064
• Monoisotopic Mass: 366.15034696
• SMILES: C(=O)(Nc1cc(c(C#N)cc1F)F)N1CCN([C@@H]2[C@@H](O)COC2)CCC1
• Canonical SMILES: N#Cc1cc(F)c(cc1F)NC(=O)N1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C17H20F2N4O3/c18-12-7-14(13(19)6-11(12)8-20)21-17(25)23-3-1-2-22(4-5-23)15-9-26-10-16(15)24/h6-7,15-16,24H,1-5,9-10H2,(H,21,25)/t15-,16-/m0/s1
• InChIKey: NAWWMEDYASLCSJ-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-cyano-2,5-difluorophenyl)-4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-(4-cyano-2,5-difluorophenyl)-4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide
• Synonyms: N-(4-cyano-2,5-difluorophenyl)-4-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.137709
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1955346
• LogD (pH = 7.4): 0.33876702
• Log P: 0.5842738
• Molar Refractivity: 91.1682 cm^3
• Polarizability: 33.820164 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.11
• LOG S: -3.08
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 2