5-[2-(2-aminoethyl)morpholin-4-yl]-2-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,3-dihydropyridazin-3-one

• ChemBase ID: 789382
• Molecular Formular: C16H24N6O3
• Molecular Mass: 348.40016
• Monoisotopic Mass: 348.19098866
• SMILES: n1c(noc1C(C)C)Cn1c(=O)cc(N2CC(OCC2)CCN)cn1
• Canonical SMILES: NCCC1OCCN(C1)c1cnn(c(=O)c1)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C16H24N6O3/c1-11(2)16-19-14(20-25-16)10-22-15(23)7-12(8-18-22)21-5-6-24-13(9-21)3-4-17/h7-8,11,13H,3-6,9-10,17H2,1-2H3
• InChIKey: BRYPMORMMJVRDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(2-aminoethyl)morpholin-4-yl]-2-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-[2-(2-aminoethyl)morpholin-4-yl]-2-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]pyridazin-3-one
• Synonyms: 5-[2-(2-aminoethyl)-4-morpholinyl]-2-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.9590714
• LogD (pH = 7.4): -2.3680184
• Log P: 0.23732206
• Molar Refractivity: 94.4932 cm^3
• Polarizability: 34.817196 Å^3
• Polar Surface Area: 110.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.1
• LOG S: -2.96
• Polar Surface Area: 112.3 Å^2
• Rotatable Bonds: 6