N-[4-(1H-imidazol-1-yl)phenyl]-4-methyl-1,4-diazepane-1-carboxamide

• ChemBase ID: 787735
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: C(=O)(N1CCN(CCC1)C)Nc1ccc(n2cncc2)cc1
• Canonical SMILES: CN1CCCN(CC1)C(=O)Nc1ccc(cc1)n1ccnc1
• InChI: InChI=1S/C16H21N5O/c1-19-8-2-9-20(12-11-19)16(22)18-14-3-5-15(6-4-14)21-10-7-17-13-21/h3-7,10,13H,2,8-9,11-12H2,1H3,(H,18,22)
• InChIKey: NCRDLIJZRGCYBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1H-imidazol-1-yl)phenyl]-4-methyl-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-[4-(imidazol-1-yl)phenyl]-4-methyl-1,4-diazepane-1-carboxamide
• Synonyms: N-[4-(1H-imidazol-1-yl)phenyl]-4-methyl-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.799081
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9817771
• LogD (pH = 7.4): 0.22605464
• Log P: 0.99500656
• Molar Refractivity: 98.255 cm^3
• Polarizability: 33.431656 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.95
• LOG S: -2.19
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 2