3-(furan-2-ylmethyl)-1-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}urea

• ChemBase ID: 496260
• Molecular Formular: C17H23N5O4
• Molecular Mass: 361.39562
• Monoisotopic Mass: 361.17500424
• SMILES: c1c(N2CC(OCC2)CCNC(=O)NCc2occc2)cnn(c1=O)C
• Canonical SMILES: O=C(NCc1ccco1)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H23N5O4/c1-21-16(23)9-13(10-20-21)22-6-8-26-15(12-22)4-5-18-17(24)19-11-14-3-2-7-25-14/h2-3,7,9-10,15H,4-6,8,11-12H2,1H3,(H2,18,19,24)
• InChIKey: HFKQPBIQDJQEQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-ylmethyl)-1-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}urea
• IUPAC Traditional name: 3-(furan-2-ylmethyl)-1-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}urea
• Synonyms: N-(2-furylmethyl)-N'-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.36526
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7997352
• LogD (pH = 7.4): -0.7997342
• Log P: -0.7997341
• Molar Refractivity: 96.1324 cm^3
• Polarizability: 35.64645 Å^3
• Polar Surface Area: 99.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.41
• LOG S: -2.18
• Polar Surface Area: 101.63 Å^2
• Rotatable Bonds: 6