N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]cyclohexanamine

• ChemBase ID: 481170
• Molecular Formular: C17H25NO2
• Molecular Mass: 275.3859
• Monoisotopic Mass: 275.18852905
• SMILES: O1c2c(CC(C1)CNC1CCCCC1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC1CCCCC1
• InChI: InChI=1S/C17H25NO2/c1-19-16-9-5-6-14-10-13(12-20-17(14)16)11-18-15-7-3-2-4-8-15/h5-6,9,13,15,18H,2-4,7-8,10-12H2,1H3
• InChIKey: TVQOOHKXTUNFKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]cyclohexanamine
• IUPAC Traditional name: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]cyclohexanamine
• Synonyms: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]cyclohexanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.005150147
• LogD (pH = 7.4): 0.44949108
• Log P: 3.2371805
• Molar Refractivity: 80.6428 cm^3
• Polarizability: 31.936464 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.8
• LOG S: -3.45
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4