3-(2H-1,3-benzodioxol-5-yl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide

• ChemBase ID: 610277
• Molecular Formular: C21H23NO5
• Molecular Mass: 369.41102
• Monoisotopic Mass: 369.15762284
• SMILES: c12OCC(Cc1ccc(c2)OC)CNC(=O)CCc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H23NO5/c1-24-17-5-4-16-8-15(12-25-19(16)10-17)11-22-21(23)7-3-14-2-6-18-20(9-14)27-13-26-18/h2,4-6,9-10,15H,3,7-8,11-13H2,1H3,(H,22,23)
• InChIKey: BJAUKCIRGYFARB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.145871
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7263181
• LogD (pH = 7.4): 2.7263181
• Log P: 2.7263181
• Molar Refractivity: 99.3876 cm^3
• Polarizability: 38.96071 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.08
• LOG S: -4.52
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 6