4-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-1H-imidazol-2-yl]-2-methoxyphenol

• ChemBase ID: 701811
• Molecular Formular: C17H14N4O2S
• Molecular Mass: 338.38366
• Monoisotopic Mass: 338.08374671
• SMILES: n1(c(ncc1)c1cc(c(cc1)O)OC)Cc1cc2c(nsn2)cc1
• Canonical SMILES: COc1cc(ccc1O)c1nccn1Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H14N4O2S/c1-23-16-9-12(3-5-15(16)22)17-18-6-7-21(17)10-11-2-4-13-14(8-11)20-24-19-13/h2-9,22H,10H2,1H3
• InChIKey: FHZHHOMAWQOQFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-1H-imidazol-2-yl]-2-methoxyphenol
• IUPAC Traditional name: 4-[1-(2,1,3-benzothiadiazol-5-ylmethyl)imidazol-2-yl]-2-methoxyphenol
• Synonyms: 4-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-1H-imidazol-2-yl]-2-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.628328
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9250338
• LogD (pH = 7.4): 3.4867613
• Log P: 3.5100877
• Molar Refractivity: 102.5502 cm^3
• Polarizability: 36.341763 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.63
• LOG S: -3.91
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 4