6-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 581260
• Molecular Formular: C19H21N5O4
• Molecular Mass: 383.40114
• Monoisotopic Mass: 383.15935418
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)Cc2cc3NC(=O)COc3cc2)CC1)C
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)CC(=O)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H21N5O4/c1-22-18(26)10-14(11-20-22)23-4-6-24(7-5-23)19(27)9-13-2-3-16-15(8-13)21-17(25)12-28-16/h2-3,8,10-11H,4-7,9,12H2,1H3,(H,21,25)
• InChIKey: RBNLONGWYGXBRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-{2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-2-oxoethyl}-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-{2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-1-piperazinyl]-2-oxoethyl}-2H-1,4-benzoxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.593988
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.70795304
• LogD (pH = 7.4): -0.7079781
• Log P: -0.7079517
• Molar Refractivity: 104.3621 cm^3
• Polarizability: 38.074596 Å^3
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.26
• LOG S: -3.53
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 3