[2-(azepan-1-yl)ethyl](ethyl){[5-(oxan-2-yl)furan-2-yl]methyl}amine

• ChemBase ID: 403562
• Molecular Formular: C20H34N2O2
• Molecular Mass: 334.49616
• Monoisotopic Mass: 334.26202834
• SMILES: c1(oc(cc1)CN(CCN1CCCCCC1)CC)C1OCCCC1
• Canonical SMILES: CCN(Cc1ccc(o1)C1CCCCO1)CCN1CCCCCC1
• InChI: InChI=1S/C20H34N2O2/c1-2-21(14-15-22-12-6-3-4-7-13-22)17-18-10-11-20(24-18)19-9-5-8-16-23-19/h10-11,19H,2-9,12-17H2,1H3
• InChIKey: XBNPNLBTQFJLSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(azepan-1-yl)ethyl](ethyl){[5-(oxan-2-yl)furan-2-yl]methyl}amine
• IUPAC Traditional name: [2-(azepan-1-yl)ethyl](ethyl){[5-(oxan-2-yl)furan-2-yl]methyl}amine
• Synonyms: (2-azepan-1-ylethyl)ethyl{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.155167
• LogD (pH = 7.4): 1.2567494
• Log P: 3.3511875
• Molar Refractivity: 99.7591 cm^3
• Polarizability: 38.941006 Å^3
• Polar Surface Area: 28.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.91
• LOG S: -3.97
• Polar Surface Area: 28.85 Å^2
• Rotatable Bonds: 7