N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(2-hydroxyphenoxy)acetamide

• ChemBase ID: 843034
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: n1c2c([nH]c1CNC(=O)COc1c(O)cccc1)ccc(c2C)C
• Canonical SMILES: O=C(COc1ccccc1O)NCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C18H19N3O3/c1-11-7-8-13-18(12(11)2)21-16(20-13)9-19-17(23)10-24-15-6-4-3-5-14(15)22/h3-8,22H,9-10H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: SXVSZWCUTWPDHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(2-hydroxyphenoxy)acetamide
• IUPAC Traditional name: N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(2-hydroxyphenoxy)acetamide
• Synonyms: N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-2-(2-hydroxyphenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.923169
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0718439
• LogD (pH = 7.4): 2.5057986
• Log P: 2.5174665
• Molar Refractivity: 90.2381 cm^3
• Polarizability: 35.77565 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.56
• LOG S: -3.76
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 5