N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase ID: 425528
• Molecular Formular: C18H18N2O5
• Molecular Mass: 342.34592
• Monoisotopic Mass: 342.12157169
• SMILES: c1(C(=O)N(C2CC2)Cc2cc3c(OCO3)cc2)cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N(C1CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H18N2O5/c1-23-17-8-19-13(7-14(17)21)18(22)20(12-3-4-12)9-11-2-5-15-16(6-11)25-10-24-15/h2,5-8,12H,3-4,9-10H2,1H3,(H,19,21)
• InChIKey: LWTSXSLHFVCMHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.233955
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.220985
• LogD (pH = 7.4): 1.215046
• Log P: 1.2210618
• Molar Refractivity: 90.8466 cm^3
• Polarizability: 34.27284 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.02
• LOG S: -2.99
• Polar Surface Area: 80.86 Å^2
• Rotatable Bonds: 5