N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 413635
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)c1cc2CCCc2nc1OC
• InChI: InChI=1S/C16H21N3O3/c1-3-11-8-12(22-19-11)9-17-15(20)13-7-10-5-4-6-14(10)18-16(13)21-2/h7,12H,3-6,8-9H2,1-2H3,(H,17,20)
• InChIKey: DYLRFXQNZLUTPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.399063
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1653802
• LogD (pH = 7.4): 2.16907
• Log P: 2.1691175
• Molar Refractivity: 82.0775 cm^3
• Polarizability: 31.206306 Å^3
• Polar Surface Area: 72.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.94
• LOG S: -3.92
• Polar Surface Area: 72.81 Å^2
• Rotatable Bonds: 5