5-(azepane-1-carbonyl)-N-ethyl-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 838680
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NCC)C(=O)N1CCCCCC1
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H29N3O3/c1-2-24-22(28)19-16-25(15-12-18-10-6-5-7-11-18)17-20(21(19)27)23(29)26-13-8-3-4-9-14-26/h5-7,10-11,16-17H,2-4,8-9,12-15H2,1H3,(H,24,28)
• InChIKey: NELZDTMNKDNASH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azepane-1-carbonyl)-N-ethyl-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-(azepane-1-carbonyl)-N-ethyl-4-oxo-1-(2-phenylethyl)pyridine-3-carboxamide
• Synonyms: 5-(1-azepanylcarbonyl)-N-ethyl-4-oxo-1-(2-phenylethyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.451909
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.553305
• LogD (pH = 7.4): 2.5533059
• Log P: 2.5533059
• Molar Refractivity: 114.2534 cm^3
• Polarizability: 43.244446 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.4
• LOG S: -5.58
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5