5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide

• ChemBase ID: 648174
• Molecular Formular: C14H12N2O3
• Molecular Mass: 256.25668
• Monoisotopic Mass: 256.08479225
• SMILES: c1(C(=O)N)cc(c2cc3c(OCCO3)cc2)cnc1
• Canonical SMILES: NC(=O)c1cncc(c1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C14H12N2O3/c15-14(17)11-5-10(7-16-8-11)9-1-2-12-13(6-9)19-4-3-18-12/h1-2,5-8H,3-4H2,(H2,15,17)
• InChIKey: KKVYZKXMDQVMSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide
• IUPAC Traditional name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide
• Synonyms: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.564608
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7643812
• LogD (pH = 7.4): 0.76654416
• Log P: 0.7665716
• Molar Refractivity: 69.0731 cm^3
• Polarizability: 27.51404 Å^3
• Polar Surface Area: 74.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.68
• LOG S: -2.5
• Polar Surface Area: 74.44 Å^2
• Rotatable Bonds: 2