5-[2-(2-aminoethyl)morpholin-4-yl]-2-[2-(phenylsulfanyl)ethyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 528242
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: c1c(N2CC(OCC2)CCN)cnn(c1=O)CCSc1ccccc1
• Canonical SMILES: NCCC1OCCN(C1)c1cnn(c(=O)c1)CCSc1ccccc1
• InChI: InChI=1S/C18H24N4O2S/c19-7-6-16-14-21(8-10-24-16)15-12-18(23)22(20-13-15)9-11-25-17-4-2-1-3-5-17/h1-5,12-13,16H,6-11,14,19H2
• InChIKey: LSHKFFJXERJHNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(2-aminoethyl)morpholin-4-yl]-2-[2-(phenylsulfanyl)ethyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-[2-(2-aminoethyl)morpholin-4-yl]-2-[2-(phenylsulfanyl)ethyl]pyridazin-3-one
• Synonyms: 5-[2-(2-aminoethyl)-4-morpholinyl]-2-[2-(phenylthio)ethyl]-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1453922
• LogD (pH = 7.4): -1.6768701
• Log P: 0.8768216
• Molar Refractivity: 103.1628 cm^3
• Polarizability: 39.064663 Å^3
• Polar Surface Area: 71.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.81
• LOG S: -3.37
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 7