{4-[(8-methoxy-2H-chromen-3-yl)methyl]-1,4-oxazepan-6-yl}methanol

• ChemBase ID: 322911
• Molecular Formular: C17H23NO4
• Molecular Mass: 305.36882
• Monoisotopic Mass: 305.16270822
• SMILES: O1c2c(C=C(CN3CC(COCC3)CO)C1)cccc2OC
• Canonical SMILES: OCC1COCCN(C1)CC1=Cc2c(OC1)c(OC)ccc2
• InChI: InChI=1S/C17H23NO4/c1-20-16-4-2-3-15-7-13(12-22-17(15)16)8-18-5-6-21-11-14(9-18)10-19/h2-4,7,14,19H,5-6,8-12H2,1H3
• InChIKey: DUXNBQXSZWRSAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(8-methoxy-2H-chromen-3-yl)methyl]-1,4-oxazepan-6-yl}methanol
• IUPAC Traditional name: {4-[(8-methoxy-2H-chromen-3-yl)methyl]-1,4-oxazepan-6-yl}methanol
• Synonyms: {4-[(8-methoxy-2H-chromen-3-yl)methyl]-1,4-oxazepan-6-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.358562
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2396907
• LogD (pH = 7.4): 0.4305424
• Log P: 0.8355663
• Molar Refractivity: 85.5653 cm^3
• Polarizability: 33.15431 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.37
• LOG S: -2.44
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 4