4-[(dimethylamino)methyl]-4-hydroxy-N-[4-(1H-imidazol-1-yl)phenyl]azepane-1-carboxamide

• ChemBase ID: 442762
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: C(=O)(N1CCC(CN(C)C)(O)CCC1)Nc1ccc(n2cncc2)cc1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)Nc1ccc(cc1)n1ccnc1)C
• InChI: InChI=1S/C19H27N5O2/c1-22(2)14-19(26)8-3-11-23(12-9-19)18(25)21-16-4-6-17(7-5-16)24-13-10-20-15-24/h4-7,10,13,15,26H,3,8-9,11-12,14H2,1-2H3,(H,21,25)
• InChIKey: LDSANRGWBYADCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.234981
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8851514
• LogD (pH = 7.4): -0.93360776
• Log P: 0.86576277
• Molar Refractivity: 113.6171 cm^3
• Polarizability: 39.575455 Å^3
• Polar Surface Area: 73.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.45
• LOG S: -2.19
• Polar Surface Area: 73.63 Å^2
• Rotatable Bonds: 4