2-[(1S,2R)-2-(ethoxycarbonyl)cyclopropyl]-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase ID: 524229
• Molecular Formular: C14H14N2O4
• Molecular Mass: 274.27196
• Monoisotopic Mass: 274.09535694
• SMILES: c1([C@@H]2[C@@H](C2)C(=O)OCC)nc2c([nH]1)cc(C(=O)O)cc2
• Canonical SMILES: CCOC(=O)[C@@H]1C[C@@H]1c1nc2c([nH]1)cc(cc2)C(=O)O
• InChI: InChI=1S/C14H14N2O4/c1-2-20-14(19)9-6-8(9)12-15-10-4-3-7(13(17)18)5-11(10)16-12/h3-5,8-9H,2,6H2,1H3,(H,15,16)(H,17,18)/t8-,9+/m0/s1
• InChIKey: BDLBRTHYXNDXQL-DTWKUNHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2R)-2-(ethoxycarbonyl)cyclopropyl]-1H-1,3-benzodiazole-6-carboxylic acid
• IUPAC Traditional name: 2-[(1S,2R)-2-(ethoxycarbonyl)cyclopropyl]-3H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-[(1S*,2R*)-2-(ethoxycarbonyl)cyclopropyl]-1H-benzimidazole-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9739842
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2142694
• LogD (pH = 7.4): -1.6044223
• Log P: 0.08384386
• Molar Refractivity: 69.8222 cm^3
• Polarizability: 28.079817 Å^3
• Polar Surface Area: 92.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.88
• LOG S: -2.81
• Polar Surface Area: 92.28 Å^2
• Rotatable Bonds: 5