2-{4-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]morpholin-3-yl}-N-(3-fluoro-2-methylphenyl)acetamide

• ChemBase ID: 369189
• Molecular Formular: C21H26FN3O3
• Molecular Mass: 387.4478432
• Monoisotopic Mass: 387.19581993
• SMILES: c1(cn(c(c1)CN1C(CC(=O)Nc2c(c(F)ccc2)C)COCC1)C)C(=O)C
• Canonical SMILES: O=C(Nc1cccc(c1C)F)CC1COCCN1Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C21H26FN3O3/c1-14-19(22)5-4-6-20(14)23-21(27)10-18-13-28-8-7-25(18)12-17-9-16(15(2)26)11-24(17)3/h4-6,9,11,18H,7-8,10,12-13H2,1-3H3,(H,23,27)
• InChIKey: KSRYLEZNUOEHLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.746386
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.995312
• LogD (pH = 7.4): 2.335893
• Log P: 2.3425393
• Molar Refractivity: 107.6001 cm^3
• Polarizability: 40.155983 Å^3
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -3.49
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 6