5-[methyl(2-phenylethyl)amino]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 839519
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: n1(c(=O)cc(cn1)N(CCc1ccccc1)C)Cc1onc(c1)C
• Canonical SMILES: Cc1noc(c1)Cn1ncc(cc1=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C18H20N4O2/c1-14-10-17(24-20-14)13-22-18(23)11-16(12-19-22)21(2)9-8-15-6-4-3-5-7-15/h3-7,10-12H,8-9,13H2,1-2H3
• InChIKey: CGXZUFPFYAGHCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[methyl(2-phenylethyl)amino]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-[methyl(2-phenylethyl)amino]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridazin-3-one
• Synonyms: 2-[(3-methyl-5-isoxazolyl)methyl]-5-[methyl(2-phenylethyl)amino]-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7558461
• LogD (pH = 7.4): 1.7558504
• Log P: 1.7558506
• Molar Refractivity: 94.443 cm^3
• Polarizability: 34.427795 Å^3
• Polar Surface Area: 61.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.94
• LOG S: -3.22
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 6