2-{4-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]morpholin-3-yl}acetamide

• ChemBase ID: 314064
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: N1(C(=O)c2cc(C#CC(O)(C)C)ccc2)C(CC(=O)N)COCC1
• Canonical SMILES: NC(=O)CC1COCCN1C(=O)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C18H22N2O4/c1-18(2,23)7-6-13-4-3-5-14(10-13)17(22)20-8-9-24-12-15(20)11-16(19)21/h3-5,10,15,23H,8-9,11-12H2,1-2H3,(H2,19,21)
• InChIKey: WVSQVEIHIRWMST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]morpholin-3-yl}acetamide
• IUPAC Traditional name: 2-{4-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]morpholin-3-yl}acetamide
• Synonyms: 2-{4-[3-(3-hydroxy-3-methyl-1-butyn-1-yl)benzoyl]-3-morpholinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.707423
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4242041
• LogD (pH = 7.4): 0.424204
• Log P: 0.4242042
• Molar Refractivity: 87.7855 cm^3
• Polarizability: 34.133835 Å^3
• Polar Surface Area: 92.86 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: -0.56
• LOG S: -2.44
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 5