N-methyl-N-[1-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 709242
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: c1(C(=O)N2CC(N(C(=O)C)C)CC2)noc(c1)COc1cnc(cc1)C
• Canonical SMILES: CC(=O)N(C1CCN(C1)C(=O)c1noc(c1)COc1ccc(nc1)C)C
• InChI: InChI=1S/C18H22N4O4/c1-12-4-5-15(9-19-12)25-11-16-8-17(20-26-16)18(24)22-7-6-14(10-22)21(3)13(2)23/h4-5,8-9,14H,6-7,10-11H2,1-3H3
• InChIKey: GPNMMSMCEDKYCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[1-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-methyl-N-[1-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-methyl-N-{1-[(5-{[(6-methylpyridin-3-yl)oxy]methyl}isoxazol-3-yl)carbonyl]pyrrolidin-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5928369
• LogD (pH = 7.4): -0.38756153
• Log P: -0.38412458
• Molar Refractivity: 94.2446 cm^3
• Polarizability: 35.588127 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.89
• LOG S: -1.51
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 5