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

• ChemBase ID: 482234
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: O1c2c(CC(C1)CNC(=O)CCc1nccnc1)cccc2
• Canonical SMILES: O=C(CCc1cnccn1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H19N3O2/c21-17(6-5-15-11-18-7-8-19-15)20-10-13-9-14-3-1-2-4-16(14)22-12-13/h1-4,7-8,11,13H,5-6,9-10,12H2,(H,20,21)
• InChIKey: USGXWVUEOHIFIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.136215
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6993225
• LogD (pH = 7.4): 0.699327
• Log P: 0.69932705
• Molar Refractivity: 82.4199 cm^3
• Polarizability: 32.17376 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.92
• LOG S: -2.15
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5