N-[3-(furan-2-yl)propyl]-1-methylazepane-2-carboxamide

• ChemBase ID: 422433
• Molecular Formular: C15H24N2O2
• Molecular Mass: 264.36326
• Monoisotopic Mass: 264.18377802
• SMILES: N1(C(C(=O)NCCCc2occc2)CCCCC1)C
• Canonical SMILES: CN1CCCCCC1C(=O)NCCCc1ccco1
• InChI: InChI=1S/C15H24N2O2/c1-17-11-4-2-3-9-14(17)15(18)16-10-5-7-13-8-6-12-19-13/h6,8,12,14H,2-5,7,9-11H2,1H3,(H,16,18)
• InChIKey: SGYVZUOURZSRQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-yl)propyl]-1-methylazepane-2-carboxamide
• IUPAC Traditional name: N-[3-(furan-2-yl)propyl]-1-methylazepane-2-carboxamide
• Synonyms: N-[3-(2-furyl)propyl]-1-methyl-2-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.314086
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.77493393
• LogD (pH = 7.4): 0.9961086
• Log P: 1.9538195
• Molar Refractivity: 75.7934 cm^3
• Polarizability: 29.453274 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.97
• LOG S: -2.81
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 5