4-[3-(3-hydroxy-3-methylbutyl)benzoyl]morpholine-2-carboxamide

• ChemBase ID: 361407
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(C(=O)N)OCC1
• Canonical SMILES: NC(=O)C1OCCN(C1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C17H24N2O4/c1-17(2,22)7-6-12-4-3-5-13(10-12)16(21)19-8-9-23-14(11-19)15(18)20/h3-5,10,14,22H,6-9,11H2,1-2H3,(H2,18,20)
• InChIKey: SQANBCQMCHYHSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3-hydroxy-3-methylbutyl)benzoyl]morpholine-2-carboxamide
• IUPAC Traditional name: 4-[3-(3-hydroxy-3-methylbutyl)benzoyl]morpholine-2-carboxamide
• Synonyms: 4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2-morpholinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.083697
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.59876645
• LogD (pH = 7.4): 0.59876657
• Log P: 0.59876657
• Molar Refractivity: 86.8853 cm^3
• Polarizability: 33.322845 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: -0.99
• LOG S: -2.0
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 5