N-{1-[(1-methyl-1H-imidazol-2-yl)methyl]azepan-4-yl}-3,4-dihydro-2H-1-benzopyran-6-carboxamide

• ChemBase ID: 767681
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(n(ccn1)C)CN1CCC(NC(=O)c2cc3c(OCCC3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)CCCO2)NC1CCCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C21H28N4O2/c1-24-12-9-22-20(24)15-25-10-2-5-18(8-11-25)23-21(26)17-6-7-19-16(14-17)4-3-13-27-19/h6-7,9,12,14,18H,2-5,8,10-11,13,15H2,1H3,(H,23,26)
• InChIKey: BLYRAILVSCEDAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(1-methyl-1H-imidazol-2-yl)methyl]azepan-4-yl}-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• IUPAC Traditional name: N-{1-[(1-methylimidazol-2-yl)methyl]azepan-4-yl}-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• Synonyms: N-{1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-azepanyl}-6-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.228686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0469218
• LogD (pH = 7.4): 1.5290227
• Log P: 1.8213625
• Molar Refractivity: 106.2937 cm^3
• Polarizability: 40.41081 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.33
• LOG S: -3.88
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4