N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-oxo-1,6-dihydropyridine-2-carboxamide

• ChemBase ID: 777447
• Molecular Formular: C16H16N2O4
• Molecular Mass: 300.30924
• Monoisotopic Mass: 300.111007
• SMILES: [nH]1c(C(=O)NCCC2Oc3c(OC2)cccc3)cccc1=O
• Canonical SMILES: O=c1cccc([nH]1)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C16H16N2O4/c19-15-7-3-4-12(18-15)16(20)17-9-8-11-10-21-13-5-1-2-6-14(13)22-11/h1-7,11H,8-10H2,(H,17,20)(H,18,19)
• InChIKey: SJWZGFLPHFFXLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-oxo-1,6-dihydropyridine-2-carboxamide
• IUPAC Traditional name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-oxo-1H-pyridine-2-carboxamide
• Synonyms: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-oxo-1,6-dihydropyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5764265
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.49576923
• LogD (pH = 7.4): 0.49324825
• Log P: 0.49580204
• Molar Refractivity: 81.6515 cm^3
• Polarizability: 30.606255 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.16
• LOG S: -2.84
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 4