N-({4-hydroxy-1-[2-(3-hydroxyphenyl)acetyl]azepan-4-yl}methyl)benzamide

• ChemBase ID: 654346
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: C(=O)(N1CCC(CNC(=O)c2ccccc2)(O)CCC1)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCCC(CC1)(O)CNC(=O)c1ccccc1
• InChI: InChI=1S/C22H26N2O4/c25-19-9-4-6-17(14-19)15-20(26)24-12-5-10-22(28,11-13-24)16-23-21(27)18-7-2-1-3-8-18/h1-4,6-9,14,25,28H,5,10-13,15-16H2,(H,23,27)
• InChIKey: VUUDEBRAQCKOSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-hydroxy-1-[2-(3-hydroxyphenyl)acetyl]azepan-4-yl}methyl)benzamide
• IUPAC Traditional name: N-({4-hydroxy-1-[2-(3-hydroxyphenyl)acetyl]azepan-4-yl}methyl)benzamide
• Synonyms: N-({4-hydroxy-1-[(3-hydroxyphenyl)acetyl]-4-azepanyl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.438054
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5830164
• LogD (pH = 7.4): 1.5791293
• Log P: 1.5830665
• Molar Refractivity: 107.2847 cm^3
• Polarizability: 41.036156 Å^3
• Polar Surface Area: 89.87 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: 1.24
• LOG S: -2.47
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 5