N'-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N,N-dimethylbutanediamide

• ChemBase ID: 858993
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: c12OCC(Cc1ccc(c2)OC)CNC(=O)CCC(=O)N(C)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CCC(=O)N(C)C
• InChI: InChI=1S/C17H24N2O4/c1-19(2)17(21)7-6-16(20)18-10-12-8-13-4-5-14(22-3)9-15(13)23-11-12/h4-5,9,12H,6-8,10-11H2,1-3H3,(H,18,20)
• InChIKey: XZFJIXNHSQRIGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.481088
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28944838
• LogD (pH = 7.4): 0.28944847
• Log P: 0.28944847
• Molar Refractivity: 86.8067 cm^3
• Polarizability: 33.64846 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.44
• LOG S: -1.91
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6