2-[4-(4-methyl-1H-pyrrole-2-carbonyl)morpholin-3-yl]-N-[2-(2-methylphenyl)ethyl]acetamide

• ChemBase ID: 579361
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: C(=O)(N1C(CC(=O)NCCc2c(C)cccc2)COCC1)c1[nH]cc(c1)C
• Canonical SMILES: O=C(CC1COCCN1C(=O)c1[nH]cc(c1)C)NCCc1ccccc1C
• InChI: InChI=1S/C21H27N3O3/c1-15-11-19(23-13-15)21(26)24-9-10-27-14-18(24)12-20(25)22-8-7-17-6-4-3-5-16(17)2/h3-6,11,13,18,23H,7-10,12,14H2,1-2H3,(H,22,25)
• InChIKey: LNVSFENDUXVQBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-methyl-1H-pyrrole-2-carbonyl)morpholin-3-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-[4-(4-methyl-1H-pyrrole-2-carbonyl)morpholin-3-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
• Synonyms: N-[2-(2-methylphenyl)ethyl]-2-{4-[(4-methyl-1H-pyrrol-2-yl)carbonyl]-3-morpholinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.692394
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2840967
• LogD (pH = 7.4): 2.2840967
• Log P: 2.2840967
• Molar Refractivity: 105.2637 cm^3
• Polarizability: 39.904484 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.08
• LOG S: -3.27
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 6