5-(dimethylamino)-2-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydropyridazin-3-one

• ChemBase ID: 507373
• Molecular Formular: C12H17N5O3
• Molecular Mass: 279.29508
• Monoisotopic Mass: 279.13313943
• SMILES: n1(c(=O)cc(cn1)N(C)C)Cc1nc(no1)CCOC
• Canonical SMILES: COCCc1noc(n1)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C12H17N5O3/c1-16(2)9-6-12(18)17(13-7-9)8-11-14-10(15-20-11)4-5-19-3/h6-7H,4-5,8H2,1-3H3
• InChIKey: SMZLCOUUNHGIRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylamino)-2-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-(dimethylamino)-2-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}pyridazin-3-one
• Synonyms: 5-(dimethylamino)-2-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.02928416
• LogD (pH = 7.4): -0.029284004
• Log P: -0.029284002
• Molar Refractivity: 74.8847 cm^3
• Polarizability: 26.694304 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.7
• LOG S: -1.95
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 6