2-[2-(hydroxymethyl)-1H-1,3-benzodiazol-5-yl]-6-methoxy-N,N-bis(propan-2-yl)benzamide

• ChemBase ID: 349208
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(c1c(c2cc3nc([nH]c3cc2)CO)cccc1OC)N(C(C)C)C(C)C
• Canonical SMILES: COc1cccc(c1C(=O)N(C(C)C)C(C)C)c1ccc2c(c1)nc([nH]2)CO
• InChI: InChI=1S/C22H27N3O3/c1-13(2)25(14(3)4)22(27)21-16(7-6-8-19(21)28-5)15-9-10-17-18(11-15)24-20(12-26)23-17/h6-11,13-14,26H,12H2,1-5H3,(H,23,24)
• InChIKey: XSSMDPHVHFZBGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(hydroxymethyl)-1H-1,3-benzodiazol-5-yl]-6-methoxy-N,N-bis(propan-2-yl)benzamide
• IUPAC Traditional name: 2-[2-(hydroxymethyl)-1H-1,3-benzodiazol-5-yl]-N,N-diisopropyl-6-methoxybenzamide
• Synonyms: 2-[2-(hydroxymethyl)-1H-benzimidazol-5-yl]-N,N-diisopropyl-6-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.027408
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.843644
• LogD (pH = 7.4): 2.8987877
• Log P: 2.8996332
• Molar Refractivity: 109.9174 cm^3
• Polarizability: 44.479286 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.23
• LOG S: -3.89
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 6