N-(2-chloropyridin-3-yl)-4-(furan-2-carbonyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 697629
• Molecular Formular: C16H17ClN4O3
• Molecular Mass: 348.78418
• Monoisotopic Mass: 348.0989181
• SMILES: C(=O)(N1CCN(C(=O)c2occc2)CCC1)Nc1c(nccc1)Cl
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)c1ccco1)Nc1cccnc1Cl
• InChI: InChI=1S/C16H17ClN4O3/c17-14-12(4-1-6-18-14)19-16(23)21-8-3-7-20(9-10-21)15(22)13-5-2-11-24-13/h1-2,4-6,11H,3,7-10H2,(H,19,23)
• InChIKey: HWXSCQJBSKDMBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloropyridin-3-yl)-4-(furan-2-carbonyl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-(2-chloropyridin-3-yl)-4-(furan-2-carbonyl)-1,4-diazepane-1-carboxamide
• Synonyms: N-(2-chloropyridin-3-yl)-4-(2-furoyl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.270589
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9797011
• LogD (pH = 7.4): 0.9796513
• Log P: 0.97970694
• Molar Refractivity: 91.3484 cm^3
• Polarizability: 33.44333 Å^3
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.89
• LOG S: -2.5
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 2