2-(2-chloro-6-fluorophenyl)-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]acetamide

• ChemBase ID: 630370
• Molecular Formular: C17H18ClFN2O2
• Molecular Mass: 336.7884232
• Monoisotopic Mass: 336.10408373
• SMILES: n1(c(=O)cccc1C)CCCNC(=O)Cc1c(F)cccc1Cl
• Canonical SMILES: O=C(Cc1c(F)cccc1Cl)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C17H18ClFN2O2/c1-12-5-2-8-17(23)21(12)10-4-9-20-16(22)11-13-14(18)6-3-7-15(13)19/h2-3,5-8H,4,9-11H2,1H3,(H,20,22)
• InChIKey: YBMLUWDUXKSBAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-6-fluorophenyl)-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]acetamide
• IUPAC Traditional name: 2-(2-chloro-6-fluorophenyl)-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]acetamide
• Synonyms: 2-(2-chloro-6-fluorophenyl)-N-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5666895
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1055195
• LogD (pH = 7.4): 2.1055193
• Log P: 2.1055195
• Molar Refractivity: 90.7632 cm^3
• Polarizability: 33.37058 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.41
• LOG S: -2.86
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 6