N-{4-[4-(hydroxymethyl)phenyl]-2-methoxyphenyl}acetamide

• ChemBase ID: 628453
• Molecular Formular: C16H17NO3
• Molecular Mass: 271.31108
• Monoisotopic Mass: 271.12084341
• SMILES: N(c1c(cc(c2ccc(cc2)CO)cc1)OC)C(=O)C
• Canonical SMILES: COc1cc(ccc1NC(=O)C)c1ccc(cc1)CO
• InChI: InChI=1S/C16H17NO3/c1-11(19)17-15-8-7-14(9-16(15)20-2)13-5-3-12(10-18)4-6-13/h3-9,18H,10H2,1-2H3,(H,17,19)
• InChIKey: WVAAWLJKFJXQHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[4-(hydroxymethyl)phenyl]-2-methoxyphenyl}acetamide
• IUPAC Traditional name: N-{4-[4-(hydroxymethyl)phenyl]-2-methoxyphenyl}acetamide
• Synonyms: N-[4'-(hydroxymethyl)-3-methoxy-4-biphenylyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.592761
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9331604
• LogD (pH = 7.4): 1.9331579
• Log P: 1.9331605
• Molar Refractivity: 79.3363 cm^3
• Polarizability: 31.135193 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.5
• LOG S: -2.46
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4