4-acetyl-N-[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase ID: 450678
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: C(=O)(N1CCN(C(=O)C)CCC1)Nc1cc(n2cccc2)c(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1n1cccc1)NC(=O)N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C20H26N4O3/c1-3-27-19-8-7-17(15-18(19)23-9-4-5-10-23)21-20(26)24-12-6-11-22(13-14-24)16(2)25/h4-5,7-10,15H,3,6,11-14H2,1-2H3,(H,21,26)
• InChIKey: VDKUUMUFEBWUBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-N-[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: 4-acetyl-N-[4-ethoxy-3-(pyrrol-1-yl)phenyl]-1,4-diazepane-1-carboxamide
• Synonyms: 4-acetyl-N-[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.814587
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6193917
• LogD (pH = 7.4): 1.6193916
• Log P: 1.6193918
• Molar Refractivity: 115.542 cm^3
• Polarizability: 40.216976 Å^3
• Polar Surface Area: 66.81 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: 1.77
• LOG S: -3.41
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4