N-(3,4-dihydro-2H-1-benzopyran-3-yl)-3-(pyridin-3-yl)propanamide

• ChemBase ID: 715822
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: O1c2c(CC(NC(=O)CCc3cnccc3)C1)cccc2
• Canonical SMILES: O=C(NC1COc2c(C1)cccc2)CCc1cccnc1
• InChI: InChI=1S/C17H18N2O2/c20-17(8-7-13-4-3-9-18-11-13)19-15-10-14-5-1-2-6-16(14)21-12-15/h1-6,9,11,15H,7-8,10,12H2,(H,19,20)
• InChIKey: KAVNLTJKDFRONR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-3-(pyridin-3-yl)propanamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-3-(pyridin-3-yl)propanamide
• Synonyms: N-(3,4-dihydro-2H-chromen-3-yl)-3-pyridin-3-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.156878
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9064171
• LogD (pH = 7.4): 1.9970068
• Log P: 1.9983289
• Molar Refractivity: 80.0606 cm^3
• Polarizability: 31.224451 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.39
• LOG S: -2.0
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4