2-[2-(4-methylpentyl)morpholine-4-carbonyl]benzene-1,3-diol

• ChemBase ID: 569820
• Molecular Formular: C17H25NO4
• Molecular Mass: 307.3847
• Monoisotopic Mass: 307.17835829
• SMILES: C(=O)(c1c(O)cccc1O)N1CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1c(O)cccc1O)C
• InChI: InChI=1S/C17H25NO4/c1-12(2)5-3-6-13-11-18(9-10-22-13)17(21)16-14(19)7-4-8-15(16)20/h4,7-8,12-13,19-20H,3,5-6,9-11H2,1-2H3
• InChIKey: HEWOAHKLOGTKTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-methylpentyl)morpholine-4-carbonyl]benzene-1,3-diol
• IUPAC Traditional name: 2-[2-(4-methylpentyl)morpholine-4-carbonyl]benzene-1,3-diol
• Synonyms: 2-{[2-(4-methylpentyl)-4-morpholinyl]carbonyl}-1,3-benzenediol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.019837
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.304129
• LogD (pH = 7.4): 4.211814
• Log P: 4.3054295
• Molar Refractivity: 85.2605 cm^3
• Polarizability: 32.766815 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.88
• LOG S: -3.32
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 5