N-[3-(3-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]furan-2-carboxamide

• ChemBase ID: 593902
• Molecular Formular: C22H30N2O3
• Molecular Mass: 370.4852
• Monoisotopic Mass: 370.22564283
• SMILES: c1(C(=O)NCCCOc2cc(CN(C3CCCCC3)C)ccc2)occc1
• Canonical SMILES: CN(C1CCCCC1)Cc1cccc(c1)OCCCNC(=O)c1ccco1
• InChI: InChI=1S/C22H30N2O3/c1-24(19-9-3-2-4-10-19)17-18-8-5-11-20(16-18)26-15-7-13-23-22(25)21-12-6-14-27-21/h5-6,8,11-12,14,16,19H,2-4,7,9-10,13,15,17H2,1H3,(H,23,25)
• InChIKey: NXDQQORTVDIORD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]furan-2-carboxamide
• IUPAC Traditional name: N-[3-(3-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]furan-2-carboxamide
• Synonyms: N-[3-(3-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.029097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12204291
• LogD (pH = 7.4): 1.2282113
• Log P: 3.5524855
• Molar Refractivity: 107.3985 cm^3
• Polarizability: 41.352764 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.28
• LOG S: -4.45
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 9