N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 711773
• Molecular Formular: C16H16N2O4
• Molecular Mass: 300.30924
• Monoisotopic Mass: 300.111007
• SMILES: n1(c(=O)cccc1)CCCNC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCCCn1ccccc1=O
• InChI: InChI=1S/C16H16N2O4/c19-15-4-1-2-8-18(15)9-3-7-17-16(20)12-5-6-13-14(10-12)22-11-21-13/h1-2,4-6,8,10H,3,7,9,11H2,(H,17,20)
• InChIKey: XHJIBKQLNYGZIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[3-(2-oxopyridin-1-yl)propyl]-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-[3-(2-oxopyridin-1(2H)-yl)propyl]-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.619964
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.79976815
• LogD (pH = 7.4): 0.7997684
• Log P: 0.7997684
• Molar Refractivity: 81.6384 cm^3
• Polarizability: 30.391157 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.35
• LOG S: -3.0
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5