5-{[(methylcarbamoyl)methyl]carbamoyl}-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3-carboxylic acid

• ChemBase ID: 338288
• Molecular Formular: C18H19N3O5
• Molecular Mass: 357.36056
• Monoisotopic Mass: 357.13247072
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)O)C(=O)NCC(=O)NC
• Canonical SMILES: CNC(=O)CNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)O
• InChI: InChI=1S/C18H19N3O5/c1-19-15(22)9-20-17(24)13-10-21(11-14(16(13)23)18(25)26)8-7-12-5-3-2-4-6-12/h2-6,10-11H,7-9H2,1H3,(H,19,22)(H,20,24)(H,25,26)
• InChIKey: YIDBVSSIDVJNAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(methylcarbamoyl)methyl]carbamoyl}-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 5-[(methylcarbamoyl)methylcarbamoyl]-4-oxo-1-(2-phenylethyl)pyridine-3-carboxylic acid
• Synonyms: 5-({[2-(methylamino)-2-oxoethyl]amino}carbonyl)-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3-carboxylic acid (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.906174
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.4438776
• LogD (pH = 7.4): -3.0545242
• Log P: 0.1558703
• Molar Refractivity: 93.9497 cm^3
• Polarizability: 35.35605 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.74
• LOG S: -2.48
• Polar Surface Area: 117.5 Å^2
• Rotatable Bonds: 7