N-(2-methoxyethyl)-5-{1-[(2E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase ID: 480974
• Molecular Formular: C21H24N2O3S
• Molecular Mass: 384.49186
• Monoisotopic Mass: 384.15076364
• SMILES: N1(C(c2sc(C(=O)NCCOC)cc2)CCC1)C(=O)/C=C/c1ccccc1
• Canonical SMILES: COCCNC(=O)c1ccc(s1)C1CCCN1C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C21H24N2O3S/c1-26-15-13-22-21(25)19-11-10-18(27-19)17-8-5-14-23(17)20(24)12-9-16-6-3-2-4-7-16/h2-4,6-7,9-12,17H,5,8,13-15H2,1H3,(H,22,25)/b12-9+
• InChIKey: MUSJYROPKZDJJW-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-5-{1-[(2E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC Traditional name: N-(2-methoxyethyl)-5-{1-[(2E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• Synonyms: N-(2-methoxyethyl)-5-{1-[(2E)-3-phenyl-2-propenoyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.919945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0391946
• LogD (pH = 7.4): 3.039195
• Log P: 3.039195
• Molar Refractivity: 108.1919 cm^3
• Polarizability: 40.848663 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.71
• LOG S: -4.32
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7