2-{2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 329145
• Molecular Formular: C18H28N4O4
• Molecular Mass: 364.43932
• Monoisotopic Mass: 364.2110554
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C18H28N4O4/c1-14-9-16(23)22(19-15(14)2)10-17(24)21-7-8-26-13-18(25,12-21)11-20-5-3-4-6-20/h9,25H,3-8,10-13H2,1-2H3
• InChIKey: GCRXORKZGPLZOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-{2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-5,6-dimethylpyridazin-3-one
• Synonyms: 2-{2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-5,6-dimethylpyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.262344
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.303098
• LogD (pH = 7.4): -2.753485
• Log P: -1.0599029
• Molar Refractivity: 97.8781 cm^3
• Polarizability: 37.49463 Å^3
• Polar Surface Area: 85.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.33
• LOG S: -2.94
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 4