N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-3-yl]-2-methylpropanamide

• ChemBase ID: 787189
• Molecular Formular: C17H18N2O3
• Molecular Mass: 298.33642
• Monoisotopic Mass: 298.13174245
• SMILES: N(C(=O)C(C)C)c1c(c2cc3c(OCCO3)cc2)nccc1
• Canonical SMILES: O=C(C(C)C)Nc1cccnc1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H18N2O3/c1-11(2)17(20)19-13-4-3-7-18-16(13)12-5-6-14-15(10-12)22-9-8-21-14/h3-7,10-11H,8-9H2,1-2H3,(H,19,20)
• InChIKey: KMOLNEARVADGDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-3-yl]-2-methylpropanamide
• IUPAC Traditional name: N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-3-yl]-2-methylpropanamide
• Synonyms: N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-3-yl]-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.318726
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7698572
• LogD (pH = 7.4): 2.7828407
• Log P: 2.783014
• Molar Refractivity: 83.6871 cm^3
• Polarizability: 33.24913 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.64
• LOG S: -2.78
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 3