3-(benzyloxy)-1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)azetidine

• ChemBase ID: 853886
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: N1(C(=O)C2Cc3c(OC2)c(OC)ccc3)CC(C1)OCc1ccccc1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N1CC(C1)OCc1ccccc1
• InChI: InChI=1S/C21H23NO4/c1-24-19-9-5-8-16-10-17(14-26-20(16)19)21(23)22-11-18(12-22)25-13-15-6-3-2-4-7-15/h2-9,17-18H,10-14H2,1H3
• InChIKey: OXEPPFGHANOTFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)azetidine
• IUPAC Traditional name: 3-(benzyloxy)-1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)azetidine
• Synonyms: 3-(benzyloxy)-1-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]azetidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7271616
• LogD (pH = 7.4): 2.7271616
• Log P: 2.7271616
• Molar Refractivity: 97.9538 cm^3
• Polarizability: 38.28819 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.09
• LOG S: -4.42
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5