2-(azepan-1-yl)-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}acetamide

• ChemBase ID: 679130
• Molecular Formular: C19H31N5O3
• Molecular Mass: 377.48114
• Monoisotopic Mass: 377.24268988
• SMILES: c1c(N2CC(OCC2)CCNC(=O)CN2CCCCCC2)cnn(c1=O)C
• Canonical SMILES: O=C(CN1CCCCCC1)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H31N5O3/c1-22-19(26)12-16(13-21-22)24-10-11-27-17(14-24)6-7-20-18(25)15-23-8-4-2-3-5-9-23/h12-13,17H,2-11,14-15H2,1H3,(H,20,25)
• InChIKey: WMANEPFZCRTADW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}acetamide
• IUPAC Traditional name: 2-(azepan-1-yl)-N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}acetamide
• Synonyms: 2-azepan-1-yl-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.470499
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.9922807
• LogD (pH = 7.4): -1.2197719
• Log P: -0.28815114
• Molar Refractivity: 105.7275 cm^3
• Polarizability: 39.82774 Å^3
• Polar Surface Area: 77.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.33
• LOG S: -3.09
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6