4-(4-{[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)amino]methyl}phenyl)-2-methylbut-3-yn-2-ol

• ChemBase ID: 538840
• Molecular Formular: C22H25NO3
• Molecular Mass: 351.4388
• Monoisotopic Mass: 351.18344367
• SMILES: O1c2c(CC(NCc3ccc(C#CC(O)(C)C)cc3)C1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)NCc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C22H25NO3/c1-22(2,24)12-11-16-7-9-17(10-8-16)14-23-19-13-18-5-4-6-20(25-3)21(18)26-15-19/h4-10,19,23-24H,13-15H2,1-3H3
• InChIKey: ICXIHPMAXXKIKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)amino]methyl}phenyl)-2-methylbut-3-yn-2-ol
• IUPAC Traditional name: 4-(4-{[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)amino]methyl}phenyl)-2-methylbut-3-yn-2-ol
• Synonyms: 4-(4-{[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)amino]methyl}phenyl)-2-methyl-3-butyn-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.715986
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4159874
• LogD (pH = 7.4): 1.7551085
• Log P: 3.5212746
• Molar Refractivity: 100.806 cm^3
• Polarizability: 39.92613 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.08
• LOG S: -4.74
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 5