N-{4-[2-(1,2-benzoxazol-3-yl)acetamido]-2-methoxyphenyl}-3-methylbutanamide

• ChemBase ID: 475858
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: n1c(CC(=O)Nc2cc(c(NC(=O)CC(C)C)cc2)OC)c2c(o1)cccc2
• Canonical SMILES: COc1cc(ccc1NC(=O)CC(C)C)NC(=O)Cc1noc2c1cccc2
• InChI: InChI=1S/C21H23N3O4/c1-13(2)10-20(25)23-16-9-8-14(11-19(16)27-3)22-21(26)12-17-15-6-4-5-7-18(15)28-24-17/h4-9,11,13H,10,12H2,1-3H3,(H,22,26)(H,23,25)
• InChIKey: WIQOLWQYLDSVDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[2-(1,2-benzoxazol-3-yl)acetamido]-2-methoxyphenyl}-3-methylbutanamide
• IUPAC Traditional name: N-{4-[2-(1,2-benzoxazol-3-yl)acetamido]-2-methoxyphenyl}-3-methylbutanamide
• Synonyms: N-{4-[(1,2-benzisoxazol-3-ylacetyl)amino]-2-methoxyphenyl}-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.5267515
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3267322
• LogD (pH = 7.4): 3.3267293
• Log P: 3.3267324
• Molar Refractivity: 108.1433 cm^3
• Polarizability: 41.226826 Å^3
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.07
• LOG S: -3.75
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 7