1-{[3-(5-methylfuran-2-yl)phenyl]methyl}azepan-4-amine

• ChemBase ID: 516446
• Molecular Formular: C18H24N2O
• Molecular Mass: 284.39596
• Monoisotopic Mass: 284.1888634
• SMILES: c1(oc(cc1)C)c1cc(CN2CCC(N)CCC2)ccc1
• Canonical SMILES: NC1CCCN(CC1)Cc1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C18H24N2O/c1-14-7-8-18(21-14)16-5-2-4-15(12-16)13-20-10-3-6-17(19)9-11-20/h2,4-5,7-8,12,17H,3,6,9-11,13,19H2,1H3
• InChIKey: MKWUVUJVNFAADU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(5-methylfuran-2-yl)phenyl]methyl}azepan-4-amine
• IUPAC Traditional name: 1-{[3-(5-methylfuran-2-yl)phenyl]methyl}azepan-4-amine
• Synonyms: 1-[3-(5-methyl-2-furyl)benzyl]azepan-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2871845
• LogD (pH = 7.4): -1.2339003
• Log P: 2.5502164
• Molar Refractivity: 87.3039 cm^3
• Polarizability: 35.200294 Å^3
• Polar Surface Area: 42.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.32
• LOG S: -3.1
• Polar Surface Area: 42.4 Å^2
• Rotatable Bonds: 3