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

• ChemBase ID: 755753
• Molecular Formular: C15H15N3O3
• Molecular Mass: 285.2979
• Monoisotopic Mass: 285.11134136
• SMILES: C1(Oc2c(OC1)cccc2)C(=O)NCCc1nccnc1
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)NCCc1cnccn1
• InChI: InChI=1S/C15H15N3O3/c19-15(18-6-5-11-9-16-7-8-17-11)14-10-20-12-3-1-2-4-13(12)21-14/h1-4,7-9,14H,5-6,10H2,(H,18,19)
• InChIKey: PONQIGQVHGUQDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyrazin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC Traditional name: N-[2-(pyrazin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• Synonyms: N-[2-(2-pyrazinyl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.809254
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.20065989
• LogD (pH = 7.4): 0.20066254
• Log P: 0.20066428
• Molar Refractivity: 74.0402 cm^3
• Polarizability: 29.194607 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.44
• LOG S: -2.29
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 4