N-[2-(pyrazin-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 656156
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: C1(C(=O)NCCc2nccnc2)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCc1cnccn1
• InChI: InChI=1S/C16H17N3O2/c20-16(19-6-5-14-10-17-7-8-18-14)13-9-12-3-1-2-4-15(12)21-11-13/h1-4,7-8,10,13H,5-6,9,11H2,(H,19,20)
• InChIKey: GHMLPUUADLNTSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyrazin-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[2-(pyrazin-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-(2-pyrazin-2-ylethyl)chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.963355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.70302564
• LogD (pH = 7.4): 0.70303
• Log P: 0.70303005
• Molar Refractivity: 77.7126 cm^3
• Polarizability: 30.333767 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.61
• LOG S: -1.79
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4