N-(pyridin-3-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase ID: 612077
• Molecular Formular: C14H12N2O3
• Molecular Mass: 256.25668
• Monoisotopic Mass: 256.08479225
• SMILES: C(=O)(c1cc2c(OCCO2)cc1)Nc1cnccc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)Nc1cccnc1
• InChI: InChI=1S/C14H12N2O3/c17-14(16-11-2-1-5-15-9-11)10-3-4-12-13(8-10)19-7-6-18-12/h1-5,8-9H,6-7H2,(H,16,17)
• InChIKey: YRNOZJCZHFQWPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC Traditional name: N-(pyridin-3-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• Synonyms: N-3-pyridinyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.893088
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3329501
• LogD (pH = 7.4): 1.3602271
• Log P: 1.3605907
• Molar Refractivity: 70.392 cm^3
• Polarizability: 26.359276 Å^3
• Polar Surface Area: 60.45 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: 2.02
• LOG S: -2.79
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 2