5-(2-{2-[(1,3-benzoxazol-2-yl)amino]ethyl}morpholin-4-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 749007
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: c1c(N2CC(OCC2)CCNc2nc3c(o2)cccc3)cnn(c1=O)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCOC(C1)CCNc1nc2c(o1)cccc2
• InChI: InChI=1S/C18H21N5O3/c1-22-17(24)10-13(11-20-22)23-8-9-25-14(12-23)6-7-19-18-21-15-4-2-3-5-16(15)26-18/h2-5,10-11,14H,6-9,12H2,1H3,(H,19,21)
• InChIKey: OJGIJEQGCWIICV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{2-[(1,3-benzoxazol-2-yl)amino]ethyl}morpholin-4-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-{2-[2-(1,3-benzoxazol-2-ylamino)ethyl]morpholin-4-yl}-2-methylpyridazin-3-one
• Synonyms: 5-{2-[2-(1,3-benzoxazol-2-ylamino)ethyl]-4-morpholinyl}-2-methyl-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.359736
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8088982
• LogD (pH = 7.4): 0.8089206
• Log P: 0.80892134
• Molar Refractivity: 98.5831 cm^3
• Polarizability: 37.295486 Å^3
• Polar Surface Area: 83.2 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: 1.81
• LOG S: -3.34
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 5