4-[(2-hydroxyethyl)sulfanyl]-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]benzamide

• ChemBase ID: 733494
• Molecular Formular: C18H19N3O2S
• Molecular Mass: 341.42736
• Monoisotopic Mass: 341.11979786
• SMILES: n1c([nH]c2c1ccc(c2)CNC(=O)c1ccc(SCCO)cc1)C
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)NCc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C18H19N3O2S/c1-12-20-16-7-2-13(10-17(16)21-12)11-19-18(23)14-3-5-15(6-4-14)24-9-8-22/h2-7,10,22H,8-9,11H2,1H3,(H,19,23)(H,20,21)
• InChIKey: WWUFBYJBXVFIJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-hydroxyethyl)sulfanyl]-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]benzamide
• IUPAC Traditional name: 4-[(2-hydroxyethyl)sulfanyl]-N-[(2-methyl-3H-1,3-benzodiazol-5-yl)methyl]benzamide
• Synonyms: 4-[(2-hydroxyethyl)thio]-N-[(2-methyl-1H-benzimidazol-6-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.607391
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0810959
• LogD (pH = 7.4): 1.8272165
• Log P: 1.859788
• Molar Refractivity: 97.2513 cm^3
• Polarizability: 38.017445 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.35
• LOG S: -3.7
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 6