N-(3-methylphenyl)-2-{4-[3-(thiophen-3-yl)propanoyl]morpholin-3-yl}acetamide

• ChemBase ID: 433499
• Molecular Formular: C20H24N2O3S
• Molecular Mass: 372.48116
• Monoisotopic Mass: 372.15076364
• SMILES: N1(C(=O)CCc2cscc2)C(CC(=O)Nc2cc(ccc2)C)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)CCc1ccsc1)Nc1cccc(c1)C
• InChI: InChI=1S/C20H24N2O3S/c1-15-3-2-4-17(11-15)21-19(23)12-18-13-25-9-8-22(18)20(24)6-5-16-7-10-26-14-16/h2-4,7,10-11,14,18H,5-6,8-9,12-13H2,1H3,(H,21,23)
• InChIKey: ZISLURQTBMAEMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylphenyl)-2-{4-[3-(thiophen-3-yl)propanoyl]morpholin-3-yl}acetamide
• IUPAC Traditional name: N-(3-methylphenyl)-2-{4-[3-(thiophen-3-yl)propanoyl]morpholin-3-yl}acetamide
• Synonyms: N-(3-methylphenyl)-2-{4-[3-(3-thienyl)propanoyl]-3-morpholinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1394
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9804
• LogD (pH = 7.4): 2.9804
• Log P: 2.9804
• Molar Refractivity: 103.5352 cm^3
• Polarizability: 39.292957 Å^3
• Polar Surface Area: 58.64 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: 3.1
• LOG S: -4.56
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6