5-chloro-N-[2-hydroxy-3-(4-methylphenoxy)propyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 834000
• Molecular Formular: C18H21ClN2O4
• Molecular Mass: 364.82334
• Monoisotopic Mass: 364.11898484
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)NCC(COc1ccc(cc1)C)O
• Canonical SMILES: OC(CNC(=O)c1c(=O)[nH]c(c(c1C)Cl)C)COc1ccc(cc1)C
• InChI: InChI=1S/C18H21ClN2O4/c1-10-4-6-14(7-5-10)25-9-13(22)8-20-17(23)15-11(2)16(19)12(3)21-18(15)24/h4-7,13,22H,8-9H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: ZPOWBZRCYQHSNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-[2-hydroxy-3-(4-methylphenoxy)propyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-chloro-N-[2-hydroxy-3-(4-methylphenoxy)propyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 5-chloro-N-[2-hydroxy-3-(4-methylphenoxy)propyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 3
• Log P: 1.47
• LOG S: -3.12

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.672937
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5019789
• LogD (pH = 7.4): 1.4999586
• Log P: 1.5020049
• Molar Refractivity: 97.2117 cm^3
• Polarizability: 36.7364 Å^3
• Polar Surface Area: 87.66 Å^2