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

• ChemBase ID: 413769
• Molecular Formular: C21H24N2O3S
• Molecular Mass: 384.49186
• Monoisotopic Mass: 384.15076364
• SMILES: N1(C(c2sc(C(=O)Nc3cc(O)ccc3)cc2)CCC1)C(=O)C/C=C/CC
• Canonical SMILES: CC/C=C/CC(=O)N1CCCC1c1ccc(s1)C(=O)Nc1cccc(c1)O
• InChI: InChI=1S/C21H24N2O3S/c1-2-3-4-10-20(25)23-13-6-9-17(23)18-11-12-19(27-18)21(26)22-15-7-5-8-16(24)14-15/h3-5,7-8,11-12,14,17,24H,2,6,9-10,13H2,1H3,(H,22,26)/b4-3+
• InChIKey: IVUWMVGPKYDVIE-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(3E)-hex-3-enoyl]pyrrolidin-2-yl}-N-(3-hydroxyphenyl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-{1-[(3E)-hex-3-enoyl]pyrrolidin-2-yl}-N-(3-hydroxyphenyl)thiophene-2-carboxamide
• Synonyms: 5-{1-[(3E)-3-hexenoyl]-2-pyrrolidinyl}-N-(3-hydroxyphenyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.226664
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.112981
• LogD (pH = 7.4): 4.106676
• Log P: 4.113062
• Molar Refractivity: 109.818 cm^3
• Polarizability: 40.872025 Å^3
• Polar Surface Area: 69.64 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: 2.49
• LOG S: -4.13
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6