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

• ChemBase ID: 579634
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: O1c2c(CC(Cc3c(nccc3)N)C1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1cccnc1N
• InChI: InChI=1S/C16H18N2O2/c1-19-14-6-2-4-12-8-11(10-20-15(12)14)9-13-5-3-7-18-16(13)17/h2-7,11H,8-10H2,1H3,(H2,17,18)
• InChIKey: VNWAWYAEKHWUQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.0
• LOG S: -3.73
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 78.9196 cm^3
• Polarizability: 29.841324 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3341035
• LogD (pH = 7.4): 2.420242
• Log P: 2.6335652