N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-(1,2-oxazolidin-2-yl)propanamide

• ChemBase ID: 558446
• Molecular Formular: C16H25N5O3
• Molecular Mass: 335.4014
• Monoisotopic Mass: 335.19573969
• SMILES: c1c(N2CC(CNC(=O)CCN3OCCC3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(CCN1CCCO1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H25N5O3/c1-19-16(23)9-14(11-18-19)20-6-3-13(12-20)10-17-15(22)4-7-21-5-2-8-24-21/h9,11,13H,2-8,10,12H2,1H3,(H,17,22)
• InChIKey: PAUWVCZIMUANJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-(1,2-oxazolidin-2-yl)propanamide
• IUPAC Traditional name: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-(1,2-oxazolidin-2-yl)propanamide
• Synonyms: 3-isoxazolidin-2-yl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.698327
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6802614
• LogD (pH = 7.4): -1.680052
• Log P: -1.6800493
• Molar Refractivity: 91.4726 cm^3
• Polarizability: 34.32724 Å^3
• Polar Surface Area: 77.48 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: -0.48
• LOG S: -2.54
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6