3-(4-chlorophenyl)-4-[(5,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)formamido]butanoic acid

• ChemBase ID: 479142
• Molecular Formular: C18H19ClN2O4
• Molecular Mass: 362.80746
• Monoisotopic Mass: 362.10333478
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCC(CC(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)Cl)CNC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C18H19ClN2O4/c1-10-7-15(18(25)21-11(10)2)17(24)20-9-13(8-16(22)23)12-3-5-14(19)6-4-12/h3-7,13H,8-9H2,1-2H3,(H,20,24)(H,21,25)(H,22,23)
• InChIKey: JLEMRCOMIJTVCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-4-[(5,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)formamido]butanoic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-4-[(5,6-dimethyl-2-oxo-1H-pyridin-3-yl)formamido]butanoic acid
• Synonyms: 3-(4-chlorophenyl)-4-{[(5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]amino}butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.098322
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.15740114
• LogD (pH = 7.4): -1.5273407
• Log P: 1.5727512
• Molar Refractivity: 95.85 cm^3
• Polarizability: 36.068756 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.59
• LOG S: -3.2
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 6