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

• ChemBase ID: 676897
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: c1(C(=O)N(C)C)c(nccc1)CC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1ncccc1C(=O)N(C)C
• InChI: InChI=1S/C19H22N2O3/c1-21(2)19(22)15-7-5-9-20-16(15)11-13-10-14-6-4-8-17(23-3)18(14)24-12-13/h4-9,13H,10-12H2,1-3H3
• InChIKey: PXSTZWHKEDXJKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0158873
• LogD (pH = 7.4): 2.03963
• Log P: 2.0399418
• Molar Refractivity: 92.3537 cm^3
• Polarizability: 35.222282 Å^3
• Polar Surface Area: 51.66 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 1.65
• LOG S: -2.99
• Polar Surface Area: 51.66 Å^2