1-[5-(2H-1,3-benzodioxol-5-yl)-1H-1,3-benzodiazol-2-yl]ethan-1-ol

• ChemBase ID: 818317
• Molecular Formular: C16H14N2O3
• Molecular Mass: 282.29396
• Monoisotopic Mass: 282.10044232
• SMILES: n1c([nH]c2c1cc(c1cc3c(OCO3)cc1)cc2)C(O)C
• Canonical SMILES: CC(c1[nH]c2c(n1)cc(cc2)c1ccc2c(c1)OCO2)O
• InChI: InChI=1S/C16H14N2O3/c1-9(19)16-17-12-4-2-10(6-13(12)18-16)11-3-5-14-15(7-11)21-8-20-14/h2-7,9,19H,8H2,1H3,(H,17,18)
• InChIKey: IAJBYCXZHFKGEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2H-1,3-benzodioxol-5-yl)-1H-1,3-benzodiazol-2-yl]ethan-1-ol
• IUPAC Traditional name: 1-[5-(2H-1,3-benzodioxol-5-yl)-1H-1,3-benzodiazol-2-yl]ethanol
• Synonyms: 1-[5-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.100718
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3541164
• LogD (pH = 7.4): 2.4037921
• Log P: 2.4045436
• Molar Refractivity: 76.5084 cm^3
• Polarizability: 32.370438 Å^3
• Polar Surface Area: 67.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.64
• LOG S: -3.51
• Polar Surface Area: 67.37 Å^2
• Rotatable Bonds: 2