1-{2-methyl-5-[2-(4-methylpentyl)morpholine-4-carbonyl]phenyl}imidazolidin-2-one

• ChemBase ID: 486690
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CC(OCC2)CCCC(C)C)ccc1C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1ccc(c(c1)N1CCNC1=O)C)C
• InChI: InChI=1S/C21H31N3O3/c1-15(2)5-4-6-18-14-23(11-12-27-18)20(25)17-8-7-16(3)19(13-17)24-10-9-22-21(24)26/h7-8,13,15,18H,4-6,9-12,14H2,1-3H3,(H,22,26)
• InChIKey: LKUUWOTXKRLYDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methyl-5-[2-(4-methylpentyl)morpholine-4-carbonyl]phenyl}imidazolidin-2-one
• IUPAC Traditional name: 1-{2-methyl-5-[2-(4-methylpentyl)morpholine-4-carbonyl]phenyl}imidazolidin-2-one
• Synonyms: 1-(2-methyl-5-{[2-(4-methylpentyl)-4-morpholinyl]carbonyl}phenyl)-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.584643
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9463637
• LogD (pH = 7.4): 2.9463637
• Log P: 2.9463637
• Molar Refractivity: 105.9232 cm^3
• Polarizability: 40.43848 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.69
• LOG S: -3.37
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6