N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 852338
• Molecular Formular: C18H18ClFN2O2
• Molecular Mass: 348.7991232
• Monoisotopic Mass: 348.10408373
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCCc1c(Cl)cccc1F
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCCc1c(F)cccc1Cl
• InChI: InChI=1S/C18H18ClFN2O2/c1-24-18-13(10-11-4-2-7-16(11)22-18)17(23)21-9-8-12-14(19)5-3-6-15(12)20/h3,5-6,10H,2,4,7-9H2,1H3,(H,21,23)
• InChIKey: OCFUVEFFQVQEFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.431809
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.907612
• LogD (pH = 7.4): 3.9081511
• Log P: 3.9081585
• Molar Refractivity: 91.4991 cm^3
• Polarizability: 34.297024 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.84
• LOG S: -5.02
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5