2-[2-(hydroxymethyl)-1H-1,3-benzodiazol-5-yl]benzamide

• ChemBase ID: 701940
• Molecular Formular: C15H13N3O2
• Molecular Mass: 267.28262
• Monoisotopic Mass: 267.10077667
• SMILES: n1c([nH]c2c1cc(c1c(C(=O)N)cccc1)cc2)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)c1ccccc1C(=O)N
• InChI: InChI=1S/C15H13N3O2/c16-15(20)11-4-2-1-3-10(11)9-5-6-12-13(7-9)18-14(8-19)17-12/h1-7,19H,8H2,(H2,16,20)(H,17,18)
• InChIKey: GFXHOWUYNAVPQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(hydroxymethyl)-1H-1,3-benzodiazol-5-yl]benzamide
• IUPAC Traditional name: 2-[2-(hydroxymethyl)-1H-1,3-benzodiazol-5-yl]benzamide
• Synonyms: 2-[2-(hydroxymethyl)-1H-benzimidazol-5-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.051656
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0067675
• LogD (pH = 7.4): 1.0623395
• Log P: 1.0631863
• Molar Refractivity: 75.326 cm^3
• Polarizability: 30.910503 Å^3
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.65
• LOG S: -1.71
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 3