3-ethyl-N-({1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 860379
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(onc(c1)CC)C(=O)NCC1CN(Cc2nc(ccc2)C)CC1
• Canonical SMILES: CCc1noc(c1)C(=O)NCC1CCN(C1)Cc1cccc(n1)C
• InChI: InChI=1S/C18H24N4O2/c1-3-15-9-17(24-21-15)18(23)19-10-14-7-8-22(11-14)12-16-6-4-5-13(2)20-16/h4-6,9,14H,3,7-8,10-12H2,1-2H3,(H,19,23)
• InChIKey: SUECAZMVESGZTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-N-({1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-ethyl-N-({1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)-1,2-oxazole-5-carboxamide
• Synonyms: 3-ethyl-N-({1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)isoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.460751
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1330616
• LogD (pH = 7.4): 0.54604495
• Log P: 0.9680524
• Molar Refractivity: 92.6653 cm^3
• Polarizability: 35.07148 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.34
• LOG S: -1.9
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6