N-ethyl-3-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]benzamide

• ChemBase ID: 724111
• Molecular Formular: C20H23NO3
• Molecular Mass: 325.40152
• Monoisotopic Mass: 325.1677936
• SMILES: O1c2c(CC(C1)Cc1cc(C(=O)NCC)ccc1)cccc2OC
• Canonical SMILES: CCNC(=O)c1cccc(c1)CC1COc2c(C1)cccc2OC
• InChI: InChI=1S/C20H23NO3/c1-3-21-20(22)17-8-4-6-14(11-17)10-15-12-16-7-5-9-18(23-2)19(16)24-13-15/h4-9,11,15H,3,10,12-13H2,1-2H3,(H,21,22)
• InChIKey: QWXSECRPBBKDOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.055559
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.51683
• LogD (pH = 7.4): 3.5168302
• Log P: 3.5168302
• Molar Refractivity: 94.7863 cm^3
• Polarizability: 36.113644 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.77
• LOG S: -4.79
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5