3-(2H-1,3-benzodioxol-5-ylmethyl)-8-methoxy-3,4-dihydro-2H-1-benzopyran

• ChemBase ID: 756700
• Molecular Formular: C18H18O4
• Molecular Mass: 298.33312
• Monoisotopic Mass: 298.12050906
• SMILES: O1c2c(CC(C1)Cc1cc3c(OCO3)cc1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H18O4/c1-19-16-4-2-3-14-8-13(10-20-18(14)16)7-12-5-6-15-17(9-12)22-11-21-15/h2-6,9,13H,7-8,10-11H2,1H3
• InChIKey: GSHRLYLOXNQVIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-8-methoxy-3,4-dihydro-2H-1-benzopyran
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-8-methoxy-3,4-dihydro-2H-1-benzopyran
• Synonyms: 3-(1,3-benzodioxol-5-ylmethyl)-8-methoxychromane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7089393
• LogD (pH = 7.4): 3.7089393
• Log P: 3.7089393
• Molar Refractivity: 81.8295 cm^3
• Polarizability: 32.064896 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.46
• LOG S: -5.18
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 3