4-hydroxy-3-methyl-N-{2-[4-(2-methylpropyl)morpholin-2-yl]ethyl}benzamide

• ChemBase ID: 434186
• Molecular Formular: C18H28N2O3
• Molecular Mass: 320.42652
• Monoisotopic Mass: 320.20999277
• SMILES: N1(CC(OCC1)CCNC(=O)c1cc(c(cc1)O)C)CC(C)C
• Canonical SMILES: CC(CN1CCOC(C1)CCNC(=O)c1ccc(c(c1)C)O)C
• InChI: InChI=1S/C18H28N2O3/c1-13(2)11-20-8-9-23-16(12-20)6-7-19-18(22)15-4-5-17(21)14(3)10-15/h4-5,10,13,16,21H,6-9,11-12H2,1-3H3,(H,19,22)
• InChIKey: PNBJDLADJZOOMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-methyl-N-{2-[4-(2-methylpropyl)morpholin-2-yl]ethyl}benzamide
• IUPAC Traditional name: 4-hydroxy-3-methyl-N-{2-[4-(2-methylpropyl)morpholin-2-yl]ethyl}benzamide
• Synonyms: 4-hydroxy-N-[2-(4-isobutylmorpholin-2-yl)ethyl]-3-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.910618
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.087447785
• LogD (pH = 7.4): 1.6663892
• Log P: 2.0364623
• Molar Refractivity: 92.4286 cm^3
• Polarizability: 35.434788 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.24
• LOG S: -2.87
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6