2-[4-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)morpholin-3-yl]-N-ethylacetamide

• ChemBase ID: 388591
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)N1C(CC(=O)NCC)COCC1
• Canonical SMILES: CCNC(=O)CC1COCCN1C(=O)c1cc(n(c1C)c1ccccc1)C
• InChI: InChI=1S/C21H27N3O3/c1-4-22-20(25)13-18-14-27-11-10-23(18)21(26)19-12-15(2)24(16(19)3)17-8-6-5-7-9-17/h5-9,12,18H,4,10-11,13-14H2,1-3H3,(H,22,25)
• InChIKey: NUFQUHSOTBTRGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)morpholin-3-yl]-N-ethylacetamide
• IUPAC Traditional name: 2-[4-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)morpholin-3-yl]-N-ethylacetamide
• Synonyms: 2-{4-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)carbonyl]-3-morpholinyl}-N-ethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.705357
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9616835
• LogD (pH = 7.4): 1.9616836
• Log P: 1.9616836
• Molar Refractivity: 115.9778 cm^3
• Polarizability: 40.57444 Å^3
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.13
• LOG S: -2.86
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 5