N-[(4-methoxyphenyl)methyl]-5,6-dimethyl-2-oxo-N-(oxolan-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 717334
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(Cc1ccc(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1cc(C)c([nH]c1=O)C)CC1CCCO1
• InChI: InChI=1S/C21H26N2O4/c1-14-11-19(20(24)22-15(14)2)21(25)23(13-18-5-4-10-27-18)12-16-6-8-17(26-3)9-7-16/h6-9,11,18H,4-5,10,12-13H2,1-3H3,(H,22,24)
• InChIKey: CSYZWFKMISDLSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-5,6-dimethyl-2-oxo-N-(oxolan-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(4-methoxyphenyl)methyl]-5,6-dimethyl-2-oxo-N-(oxolan-2-ylmethyl)-1H-pyridine-3-carboxamide
• Synonyms: N-(4-methoxybenzyl)-5,6-dimethyl-2-oxo-N-(tetrahydro-2-furanylmethyl)-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.002502
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6753378
• LogD (pH = 7.4): 1.6752433
• Log P: 1.6753393
• Molar Refractivity: 105.1668 cm^3
• Polarizability: 39.80013 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.26
• LOG S: -2.98
• Polar Surface Area: 71.63 Å^2
• Rotatable Bonds: 6