5,6-dichloro-2-(oxolan-3-yl)-1H-1,3-benzodiazole

• ChemBase ID: 654388
• Molecular Formular: C11H10Cl2N2O
• Molecular Mass: 257.1159
• Monoisotopic Mass: 256.01701831
• SMILES: c1(nc2c([nH]1)cc(c(c2)Cl)Cl)C1COCC1
• Canonical SMILES: Clc1cc2[nH]c(nc2cc1Cl)C1CCOC1
• InChI: InChI=1S/C11H10Cl2N2O/c12-7-3-9-10(4-8(7)13)15-11(14-9)6-1-2-16-5-6/h3-4,6H,1-2,5H2,(H,14,15)
• InChIKey: SWDNZJVRCIJQQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dichloro-2-(oxolan-3-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5,6-dichloro-2-(oxolan-3-yl)-1H-1,3-benzodiazole
• Synonyms: 5,6-dichloro-2-(tetrahydrofuran-3-yl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.832481
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3566725
• LogD (pH = 7.4): 2.7154288
• Log P: 2.7230027
• Molar Refractivity: 63.0145 cm^3
• Polarizability: 25.679981 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.69
• LOG S: -3.37
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 1