1-(furan-2-carbonyl)-4-[(1-propyl-1H-imidazol-2-yl)methyl]-1,4-diazepane

• ChemBase ID: 581553
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: c1(n(ccn1)CCC)CN1CCN(C(=O)c2occc2)CCC1
• Canonical SMILES: CCCn1ccnc1CN1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C17H24N4O2/c1-2-7-20-10-6-18-16(20)14-19-8-4-9-21(12-11-19)17(22)15-5-3-13-23-15/h3,5-6,10,13H,2,4,7-9,11-12,14H2,1H3
• InChIKey: APRIQJLTWXILLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-carbonyl)-4-[(1-propyl-1H-imidazol-2-yl)methyl]-1,4-diazepane
• IUPAC Traditional name: 1-(furan-2-carbonyl)-4-[(1-propylimidazol-2-yl)methyl]-1,4-diazepane
• Synonyms: 1-(2-furoyl)-4-[(1-propyl-1H-imidazol-2-yl)methyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.29678243
• LogD (pH = 7.4): 0.9917494
• Log P: 1.0207402
• Molar Refractivity: 89.2999 cm^3
• Polarizability: 33.741993 Å^3
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.72
• LOG S: -2.98
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 5