(5-{[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)amino]methyl}-2-(propan-2-yloxy)phenyl)methanol

• ChemBase ID: 744315
• Molecular Formular: C21H27NO4
• Molecular Mass: 357.44338
• Monoisotopic Mass: 357.19400835
• SMILES: O1c2c(CC(NCc3cc(c(OC(C)C)cc3)CO)C1)cccc2OC
• Canonical SMILES: OCc1cc(CNC2COc3c(C2)cccc3OC)ccc1OC(C)C
• InChI: InChI=1S/C21H27NO4/c1-14(2)26-19-8-7-15(9-17(19)12-23)11-22-18-10-16-5-4-6-20(24-3)21(16)25-13-18/h4-9,14,18,22-23H,10-13H2,1-3H3
• InChIKey: PYBNWJSBZJTGPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)amino]methyl}-2-(propan-2-yloxy)phenyl)methanol
• IUPAC Traditional name: (2-isopropoxy-5-{[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)amino]methyl}phenyl)methanol
• Synonyms: (2-isopropoxy-5-{[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)amino]methyl}phenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.671864
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.116792284
• LogD (pH = 7.4): 1.2741326
• Log P: 2.9659905
• Molar Refractivity: 101.7477 cm^3
• Polarizability: 39.855244 Å^3
• Polar Surface Area: 59.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.28
• LOG S: -3.55
• Polar Surface Area: 59.95 Å^2
• Rotatable Bonds: 5