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

• ChemBase ID: 462937
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c1c(=O)n(ncc1N1CCC(CNc2nc3c(o2)cccc3)CC1)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCC(CC1)CNc1nc2c(o1)cccc2
• InChI: InChI=1S/C18H21N5O2/c1-22-17(24)10-14(12-20-22)23-8-6-13(7-9-23)11-19-18-21-15-4-2-3-5-16(15)25-18/h2-5,10,12-13H,6-9,11H2,1H3,(H,19,21)
• InChIKey: IZJMWYFJMRATCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.345236
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3764341
• LogD (pH = 7.4): 1.3764566
• Log P: 1.3764573
• Molar Refractivity: 97.223 cm^3
• Polarizability: 36.589638 Å^3
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -3.14
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 4