3-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 770107
• Molecular Formular: C16H23N5O3
• Molecular Mass: 333.38552
• Monoisotopic Mass: 333.18008962
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)C2ON=C(C2)C)CC1)C
• Canonical SMILES: O=C(C1ON=C(C1)C)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H23N5O3/c1-11-7-14(24-19-11)16(23)17-9-12-3-5-21(6-4-12)13-8-15(22)20(2)18-10-13/h8,10,12,14H,3-7,9H2,1-2H3,(H,17,23)
• InChIKey: XYZOCVWUXPARIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-methyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: 3-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-4,5-dihydro-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.814677
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5780638
• LogD (pH = 7.4): -0.5619109
• Log P: -0.56170106
• Molar Refractivity: 90.0207 cm^3
• Polarizability: 33.54473 Å^3
• Polar Surface Area: 86.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.51
• LOG S: -2.51
• Polar Surface Area: 88.82 Å^2
• Rotatable Bonds: 4