N-[2-(azepan-1-yl)-2-phenylethyl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 339424
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: CC(c1ccc(c(=O)[nH]1)C(=O)NCC(c1ccccc1)N1CCCCCC1)C
• InChI: InChI=1S/C23H31N3O2/c1-17(2)20-13-12-19(23(28)25-20)22(27)24-16-21(18-10-6-5-7-11-18)26-14-8-3-4-9-15-26/h5-7,10-13,17,21H,3-4,8-9,14-16H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: GHWYBZUHOJCCTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepan-1-yl)-2-phenylethyl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(azepan-1-yl)-2-phenylethyl]-6-isopropyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-(2-azepan-1-yl-2-phenylethyl)-6-isopropyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.70247
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.03332233
• LogD (pH = 7.4): 1.6492715
• Log P: 3.101321
• Molar Refractivity: 114.6981 cm^3
• Polarizability: 43.641 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: 3.07
• LOG S: -4.6
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 6