4-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidin-2-yl)-3,5-dimethyl-1,2-oxazole

• ChemBase ID: 555969
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1(C(=O)N2C(c3c(onc3C)C)CCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C19H23N3O3/c1-11-17(12(2)25-21-11)16-8-5-9-22(16)19(23)14-10-13-6-4-7-15(13)20-18(14)24-3/h10,16H,4-9H2,1-3H3
• InChIKey: LDCNTJUMLNJPQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidin-2-yl)-3,5-dimethyl-1,2-oxazole
• IUPAC Traditional name: 4-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidin-2-yl)-3,5-dimethyl-1,2-oxazole
• Synonyms: 3-{[2-(3,5-dimethyl-4-isoxazolyl)-1-pyrrolidinyl]carbonyl}-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2568994
• LogD (pH = 7.4): 2.257461
• Log P: 2.2574682
• Molar Refractivity: 95.014 cm^3
• Polarizability: 35.20174 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.13
• LOG S: -3.51
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 3