3-[1-(5-carbamoylthiophen-3-yl)-1H-1,3-benzodiazol-2-yl]propanoic acid

• ChemBase ID: 681641
• Molecular Formular: C15H13N3O3S
• Molecular Mass: 315.34702
• Monoisotopic Mass: 315.06776229
• SMILES: n1(c(nc2c1cccc2)CCC(=O)O)c1cc(sc1)C(=O)N
• Canonical SMILES: OC(=O)CCc1nc2c(n1c1csc(c1)C(=O)N)cccc2
• InChI: InChI=1S/C15H13N3O3S/c16-15(21)12-7-9(8-22-12)18-11-4-2-1-3-10(11)17-13(18)5-6-14(19)20/h1-4,7-8H,5-6H2,(H2,16,21)(H,19,20)
• InChIKey: HLGCGKXYTAMRIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(5-carbamoylthiophen-3-yl)-1H-1,3-benzodiazol-2-yl]propanoic acid
• IUPAC Traditional name: 3-[1-(5-carbamoylthiophen-3-yl)-1,3-benzodiazol-2-yl]propanoic acid
• Synonyms: 3-{1-[5-(aminocarbonyl)-3-thienyl]-1H-benzimidazol-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): 0.82806224
• LogD (pH = 7.4): -0.86278653
• Log P: 1.0921144
• Molar Refractivity: 91.2644 cm^3
• Polarizability: 32.450264 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.3950276
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 2
• Log P: 1.99
• LOG S: -3.2
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4