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

• ChemBase ID: 443117
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NCC1CN(C(=O)C)CCC1
• Canonical SMILES: CC(=O)N1CCCC(C1)CNC(=O)c1noc(c1)COc1ccc(nc1)C
• InChI: InChI=1S/C19H24N4O4/c1-13-5-6-16(10-20-13)26-12-17-8-18(22-27-17)19(25)21-9-15-4-3-7-23(11-15)14(2)24/h5-6,8,10,15H,3-4,7,9,11-12H2,1-2H3,(H,21,25)
• InChIKey: XZKTXWDMIKBGKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.176607
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2543959
• LogD (pH = 7.4): -0.049126823
• Log P: -0.04568344
• Molar Refractivity: 98.9325 cm^3
• Polarizability: 37.417744 Å^3
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.07
• LOG S: -3.17
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 6