N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 547176
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: n1c([nH]c2c1cc(C(=O)NC/C=C(/CCC=C(C)C)\C)cc2)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)NC/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C19H25N3O2/c1-13(2)5-4-6-14(3)9-10-20-19(24)15-7-8-16-17(11-15)22-18(12-23)21-16/h5,7-9,11,23H,4,6,10,12H2,1-3H3,(H,20,24)(H,21,22)/b14-9+
• InChIKey: DYHOZHHFLNMWQO-NTEUORMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-(hydroxymethyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.703029
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.6487134
• LogD (pH = 7.4): 2.660256
• Log P: 2.6605973
• Molar Refractivity: 98.0073 cm^3
• Polarizability: 37.882755 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.25
• LOG S: -4.36
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 7