5-[2-(2-aminoethyl)morpholin-4-yl]-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 444118
• Molecular Formular: C16H23N5O3
• Molecular Mass: 333.38552
• Monoisotopic Mass: 333.18008962
• SMILES: n1(c(=O)cc(N2CC(OCC2)CCN)cn1)Cc1onc(c1)CC
• Canonical SMILES: NCCC1OCCN(C1)c1cnn(c(=O)c1)Cc1onc(c1)CC
• InChI: InChI=1S/C16H23N5O3/c1-2-12-7-15(24-19-12)11-21-16(22)8-13(9-18-21)20-5-6-23-14(10-20)3-4-17/h7-9,14H,2-6,10-11,17H2,1H3
• InChIKey: DLMAHXQDIWAZNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(2-aminoethyl)morpholin-4-yl]-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-[2-(2-aminoethyl)morpholin-4-yl]-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]pyridazin-3-one
• Synonyms: 5-[2-(2-aminoethyl)-4-morpholinyl]-2-[(3-ethyl-5-isoxazolyl)methyl]-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.4747214
• LogD (pH = 7.4): -3.006197
• Log P: -0.45250538
• Molar Refractivity: 91.2622 cm^3
• Polarizability: 33.82021 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.05
• LOG S: -2.9
• Polar Surface Area: 99.41 Å^2
• Rotatable Bonds: 6