2-({[4-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)phenyl]methyl}amino)ethan-1-ol

• ChemBase ID: 428873
• Molecular Formular: C19H23NO2
• Molecular Mass: 297.39142
• Monoisotopic Mass: 297.17287898
• SMILES: O1c2c(CC(C1)Cc1ccc(cc1)CNCCO)cccc2
• Canonical SMILES: OCCNCc1ccc(cc1)CC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H23NO2/c21-10-9-20-13-16-7-5-15(6-8-16)11-17-12-18-3-1-2-4-19(18)22-14-17/h1-8,17,20-21H,9-14H2
• InChIKey: XIQUHIUYUOWXOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[4-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)phenyl]methyl}amino)ethan-1-ol
• IUPAC Traditional name: 2-({[4-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)phenyl]methyl}amino)ethanol
• Synonyms: 2-{[4-(3,4-dihydro-2H-chromen-3-ylmethyl)benzyl]amino}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.601632
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.0035207865
• LogD (pH = 7.4): 1.3096673
• Log P: 3.111624
• Molar Refractivity: 89.1397 cm^3
• Polarizability: 34.768818 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.68
• LOG S: -3.5
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6