N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase ID: 647647
• Molecular Formular: C20H21NO5
• Molecular Mass: 355.38444
• Monoisotopic Mass: 355.14197278
• SMILES: O1c2c(CC(C1)CNC(=O)c1cc3c(OCCO3)cc1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H21NO5/c1-23-17-4-2-3-14-9-13(12-26-19(14)17)11-21-20(22)15-5-6-16-18(10-15)25-8-7-24-16/h2-6,10,13H,7-9,11-12H2,1H3,(H,21,22)
• InChIKey: GNQUCHIRVVYDHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC Traditional name: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• Synonyms: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.695641
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1914828
• LogD (pH = 7.4): 2.191483
• Log P: 2.1914833
• Molar Refractivity: 95.9257 cm^3
• Polarizability: 36.91557 Å^3
• Polar Surface Area: 66.02 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: 2.66
• LOG S: -4.06
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 4