2-(2-butoxy-3-methoxyphenyl)-1H-1,3-benzodiazole-5-carbonitrile

• ChemBase ID: 386997
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: c1(nc2c([nH]1)ccc(C#N)c2)c1c(c(OC)ccc1)OCCCC
• Canonical SMILES: CCCCOc1c(OC)cccc1c1nc2c([nH]1)ccc(c2)C#N
• InChI: InChI=1S/C19H19N3O2/c1-3-4-10-24-18-14(6-5-7-17(18)23-2)19-21-15-9-8-13(12-20)11-16(15)22-19/h5-9,11H,3-4,10H2,1-2H3,(H,21,22)
• InChIKey: ZBLJMFGUUFGEQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-butoxy-3-methoxyphenyl)-1H-1,3-benzodiazole-5-carbonitrile
• IUPAC Traditional name: 2-(2-butoxy-3-methoxyphenyl)-1H-1,3-benzodiazole-5-carbonitrile
• Synonyms: 2-(2-butoxy-3-methoxyphenyl)-1H-benzimidazole-5-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.790615
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1248984
• LogD (pH = 7.4): 4.1484604
• Log P: 4.1489267
• Molar Refractivity: 102.5917 cm^3
• Polarizability: 37.33892 Å^3
• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.03
• LOG S: -5.25
• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 6