N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-methylacetamide

• ChemBase ID: 702196
• Molecular Formular: C16H18N6O3
• Molecular Mass: 342.35252
• Monoisotopic Mass: 342.14403847
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)non2)C)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C16H18N6O3/c1-20(2)12-7-15(23)22(17-8-12)10-16(24)21(3)9-11-4-5-13-14(6-11)19-25-18-13/h4-8H,9-10H2,1-3H3
• InChIKey: XZMHRNWWDINPSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-methylacetamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylacetamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-[4-(dimethylamino)-6-oxopyridazin-1(6H)-yl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.60302
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.20478506
• LogD (pH = 7.4): -0.20478496
• Log P: -0.20478496
• Molar Refractivity: 92.9414 cm^3
• Polarizability: 34.73353 Å^3
• Polar Surface Area: 95.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.11
• LOG S: -3.1
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 5