4-acetyl-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase ID: 588693
• Molecular Formular: C17H23ClN4O3
• Molecular Mass: 366.84252
• Monoisotopic Mass: 366.1458683
• SMILES: C(=O)(N1CCN(C(=O)C)CCC1)Nc1cc(C(=O)NCC)c(cc1)Cl
• Canonical SMILES: CCNC(=O)c1cc(ccc1Cl)NC(=O)N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C17H23ClN4O3/c1-3-19-16(24)14-11-13(5-6-15(14)18)20-17(25)22-8-4-7-21(9-10-22)12(2)23/h5-6,11H,3-4,7-10H2,1-2H3,(H,19,24)(H,20,25)
• InChIKey: WCGFPSSPXNXPAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: 4-acetyl-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide
• Synonyms: 4-acetyl-N-{4-chloro-3-[(ethylamino)carbonyl]phenyl}-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.888571
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.49390528
• LogD (pH = 7.4): 0.4939041
• Log P: 0.49390543
• Molar Refractivity: 98.1063 cm^3
• Polarizability: 36.355354 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.6
• LOG S: -2.39
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3