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

• ChemBase ID: 604643
• Molecular Formular: C18H21ClN2O4
• Molecular Mass: 364.82334
• Monoisotopic Mass: 364.11898484
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCC(COc1cc(c(cc1)Cl)C)O
• Canonical SMILES: OC(CNC(=O)c1cc(C)c([nH]c1=O)C)COc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C18H21ClN2O4/c1-10-7-15(18(24)21-12(10)3)17(23)20-8-13(22)9-25-14-4-5-16(19)11(2)6-14/h4-7,13,22H,8-9H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: BPXLQBZDPNOUTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.003027
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5974518
• LogD (pH = 7.4): 1.5973572
• Log P: 1.5974531
• Molar Refractivity: 97.3003 cm^3
• Polarizability: 36.761703 Å^3
• Polar Surface Area: 87.66 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: 1.97
• LOG S: -3.54
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 6