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

• ChemBase ID: 448290
• Molecular Formular: C16H23NO4
• Molecular Mass: 293.35812
• Monoisotopic Mass: 293.16270822
• SMILES: c12OCC(Cc1ccc(c2)OC)CNC(=O)CCOCC
• Canonical SMILES: CCOCCC(=O)NCC1COc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C16H23NO4/c1-3-20-7-6-16(18)17-10-12-8-13-4-5-14(19-2)9-15(13)21-11-12/h4-5,9,12H,3,6-8,10-11H2,1-2H3,(H,17,18)
• InChIKey: ACQJYFZNNSBQKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.464765
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2438753
• LogD (pH = 7.4): 1.2438754
• Log P: 1.2438754
• Molar Refractivity: 80.1992 cm^3
• Polarizability: 31.278917 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.63
• LOG S: -2.73
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 7