2-oxo-N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 629775
• Molecular Formular: C22H28N2O4
• Molecular Mass: 384.46872
• Monoisotopic Mass: 384.20490739
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N(CC1OCCC1)CCOc1ccccc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C(C)C)N(CC1CCCO1)CCOc1ccccc1
• InChI: InChI=1S/C22H28N2O4/c1-16(2)20-11-10-19(21(25)23-20)22(26)24(15-18-9-6-13-27-18)12-14-28-17-7-4-3-5-8-17/h3-5,7-8,10-11,16,18H,6,9,12-15H2,1-2H3,(H,23,25)
• InChIKey: LDJKWDYANIQUDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-isopropyl-2-oxo-N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)-1H-pyridine-3-carboxamide
• Synonyms: 6-isopropyl-2-oxo-N-(2-phenoxyethyl)-N-(tetrahydrofuran-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.693656
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3967183
• LogD (pH = 7.4): 2.3965254
• Log P: 2.3967211
• Molar Refractivity: 109.3568 cm^3
• Polarizability: 41.643932 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -3.47
• Polar Surface Area: 71.63 Å^2
• Rotatable Bonds: 8