2-[(1E)-1-(furan-2-yl)prop-1-en-2-yl]-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase ID: 862360
• Molecular Formular: C15H12N2O3
• Molecular Mass: 268.26738
• Monoisotopic Mass: 268.08479225
• SMILES: c1(nc2c([nH]1)cc(C(=O)O)cc2)/C(=C/c1occc1)/C
• Canonical SMILES: C/C(=C\c1ccco1)/c1nc2c([nH]1)cc(cc2)C(=O)O
• InChI: InChI=1S/C15H12N2O3/c1-9(7-11-3-2-6-20-11)14-16-12-5-4-10(15(18)19)8-13(12)17-14/h2-8H,1H3,(H,16,17)(H,18,19)/b9-7+
• InChIKey: YSTZBSUFQJPGME-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1E)-1-(furan-2-yl)prop-1-en-2-yl]-1H-1,3-benzodiazole-6-carboxylic acid
• IUPAC Traditional name: 2-[(1E)-1-(furan-2-yl)prop-1-en-2-yl]-3H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-[(E)-2-(2-furyl)-1-methylvinyl]-1H-benzimidazole-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.975407
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2196759
• LogD (pH = 7.4): -0.19304053
• Log P: 1.5727676
• Molar Refractivity: 73.8296 cm^3
• Polarizability: 28.862627 Å^3
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.5
• LOG S: -4.15
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 3