N-[3-(azepan-1-yl)-2-hydroxypropyl]-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 436354
• Molecular Formular: C17H27N3O3
• Molecular Mass: 321.41458
• Monoisotopic Mass: 321.20524174
• SMILES: c1(=O)cc(C(=O)NCC(CN2CCCCCC2)O)ccn1CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NCC(CN1CCCCCC1)O
• InChI: InChI=1S/C17H27N3O3/c1-2-20-10-7-14(11-16(20)22)17(23)18-12-15(21)13-19-8-5-3-4-6-9-19/h7,10-11,15,21H,2-6,8-9,12-13H2,1H3,(H,18,23)
• InChIKey: XANZZZCKMMNYGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(azepan-1-yl)-2-hydroxypropyl]-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: N-[3-(azepan-1-yl)-2-hydroxypropyl]-1-ethyl-2-oxopyridine-4-carboxamide
• Synonyms: N-(3-azepan-1-yl-2-hydroxypropyl)-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.475633
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1803932
• LogD (pH = 7.4): -1.7292198
• Log P: 0.13237762
• Molar Refractivity: 91.1333 cm^3
• Polarizability: 34.67385 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.37
• LOG S: -2.71
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 6