N-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 758761
• Molecular Formular: C21H25N3O5
• Molecular Mass: 399.4403
• Monoisotopic Mass: 399.17942092
• SMILES: c1(c(=O)[nH]c(cc1)CN1CC(OCCC1)C)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CC1OCCCN(C1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N3O5/c1-14-11-24(7-2-8-27-14)12-16-4-5-17(21(26)23-16)20(25)22-10-15-3-6-18-19(9-15)29-13-28-18/h3-6,9,14H,2,7-8,10-13H2,1H3,(H,22,25)(H,23,26)
• InChIKey: CFCUZOYCTNYJNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.169189
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5102346
• LogD (pH = 7.4): 0.12979633
• Log P: 0.49048862
• Molar Refractivity: 108.6663 cm^3
• Polarizability: 41.30209 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.17
• LOG S: -3.11
• Polar Surface Area: 92.89 Å^2
• Rotatable Bonds: 5