N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)oxan-4-amine

• ChemBase ID: 497394
• Molecular Formular: C15H21NO2
• Molecular Mass: 247.33274
• Monoisotopic Mass: 247.15722892
• SMILES: O1c2c(CC(C1)CNC1CCOCC1)cccc2
• Canonical SMILES: O1CCC(CC1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C15H21NO2/c1-2-4-15-13(3-1)9-12(11-18-15)10-16-14-5-7-17-8-6-14/h1-4,12,14,16H,5-11H2
• InChIKey: SSYZDQFMEZDWTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)oxan-4-amine
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)oxan-4-amine
• Synonyms: (3,4-dihydro-2H-chromen-3-ylmethyl)tetrahydro-2H-pyran-4-ylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6665461
• LogD (pH = 7.4): -1.033048
• Log P: 1.5567673
• Molar Refractivity: 71.6409 cm^3
• Polarizability: 28.26392 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.08
• LOG S: -1.77
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3