2-methoxy-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 503578
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c1(C(=O)N(Cc2cc(no2)c2cnccc2)C)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C20H20N4O3/c1-24(12-15-10-18(23-27-15)14-6-4-8-21-11-14)20(25)16-9-13-5-3-7-17(13)22-19(16)26-2/h4,6,8-11H,3,5,7,12H2,1-2H3
• InChIKey: FBWJXFJMGZQNDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.77
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 0
• Log P: 2.23

JChem

• Molar Refractivity: 100.5464 cm^3
• Polarizability: 38.74683 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.179831
• LogD (pH = 7.4): 2.1961637
• Log P: 2.1963766