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

• ChemBase ID: 829599
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: O1C(C(=O)NC(Cc2nccnc2)C)CCc2c1cccc2
• Canonical SMILES: CC(Cc1cnccn1)NC(=O)C1CCc2c(O1)cccc2
• InChI: InChI=1S/C17H19N3O2/c1-12(10-14-11-18-8-9-19-14)20-17(21)16-7-6-13-4-2-3-5-15(13)22-16/h2-5,8-9,11-12,16H,6-7,10H2,1H3,(H,20,21)
• InChIKey: GJDSNJPHQDSMJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.49516
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4308883
• LogD (pH = 7.4): 1.4308926
• Log P: 1.4308927
• Molar Refractivity: 81.8754 cm^3
• Polarizability: 32.173084 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: 1.22
• LOG S: -2.77
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4