3-{[2-(hydroxymethyl)-1H-1,3-benzodiazol-5-yl]formamido}-N-phenylpropanamide

• ChemBase ID: 579390
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: n1c([nH]c2c1cc(C(=O)NCCC(=O)Nc1ccccc1)cc2)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)NCCC(=O)Nc1ccccc1
• InChI: InChI=1S/C18H18N4O3/c23-11-16-21-14-7-6-12(10-15(14)22-16)18(25)19-9-8-17(24)20-13-4-2-1-3-5-13/h1-7,10,23H,8-9,11H2,(H,19,25)(H,20,24)(H,21,22)
• InChIKey: BPCZKBOCTSGLAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(hydroxymethyl)-1H-1,3-benzodiazol-5-yl]formamido}-N-phenylpropanamide
• IUPAC Traditional name: 3-{[2-(hydroxymethyl)-1H-1,3-benzodiazol-5-yl]formamido}-N-phenylpropanamide
• Synonyms: N-(3-anilino-3-oxopropyl)-2-(hydroxymethyl)-1H-benzimidazole-5-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.704797
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.7769777
• LogD (pH = 7.4): 0.7885934
• Log P: 0.788935
• Molar Refractivity: 94.1478 cm^3
• Polarizability: 36.25308 Å^3
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.48
• LOG S: -2.08
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 6