N-(2H-1,3-benzodioxol-5-ylmethyl)-2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase ID: 628189
• Molecular Formular: C16H18N4O4
• Molecular Mass: 330.33852
• Monoisotopic Mass: 330.13280508
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H18N4O4/c1-19(2)12-6-16(22)20(18-8-12)9-15(21)17-7-11-3-4-13-14(5-11)24-10-23-13/h3-6,8H,7,9-10H2,1-2H3,(H,17,21)
• InChIKey: VDUVSVVIRYTSAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.711202
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.15525031
• LogD (pH = 7.4): -0.15525027
• Log P: -0.15525024
• Molar Refractivity: 87.7348 cm^3
• Polarizability: 32.74594 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.73
• LOG S: -2.29
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 5