N-[2-(azepan-1-yl)-2-phenylethyl]-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 685273
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C22H29N3O2/c1-2-19-14-18(15-21(26)24-19)22(27)23-16-20(17-10-6-5-7-11-17)25-12-8-3-4-9-13-25/h5-7,10-11,14-15,20H,2-4,8-9,12-13,16H2,1H3,(H,23,27)(H,24,26)
• InChIKey: KJRVKHJXPQPJQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepan-1-yl)-2-phenylethyl]-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: N-[2-(azepan-1-yl)-2-phenylethyl]-2-ethyl-6-oxo-1H-pyridine-4-carboxamide
• Synonyms: N-(2-azepan-1-yl-2-phenylethyl)-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.942514
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4839204
• LogD (pH = 7.4): 1.1320413
• Log P: 2.6123075
• Molar Refractivity: 110.1514 cm^3
• Polarizability: 41.79736 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.73
• LOG S: -4.21
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 6