N-{[4-(cyclooctyloxy)phenyl]methyl}-4-acetamido-N-(pyridin-3-ylmethyl)benzamide

• ChemBase ID: 824156
• Molecular Formular: C30H35N3O3
• Molecular Mass: 485.6172
• Monoisotopic Mass: 485.267842
• SMILES: N(C(=O)c1ccc(NC(=O)C)cc1)(Cc1cnccc1)Cc1ccc(OC2CCCCCCC2)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C(=O)N(Cc1cccnc1)Cc1ccc(cc1)OC1CCCCCCC1
• InChI: InChI=1S/C30H35N3O3/c1-23(34)32-27-15-13-26(14-16-27)30(35)33(22-25-8-7-19-31-20-25)21-24-11-17-29(18-12-24)36-28-9-5-3-2-4-6-10-28/h7-8,11-20,28H,2-6,9-10,21-22H2,1H3,(H,32,34)
• InChIKey: NMBITXXOGUVZOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(cyclooctyloxy)phenyl]methyl}-4-acetamido-N-(pyridin-3-ylmethyl)benzamide
• IUPAC Traditional name: N-{[4-(cyclooctyloxy)phenyl]methyl}-4-acetamido-N-(pyridin-3-ylmethyl)benzamide
• Synonyms: 4-(acetylamino)-N-[4-(cyclooctyloxy)benzyl]-N-(3-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.754065
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.1987076
• LogD (pH = 7.4): 5.2699494
• Log P: 5.270959
• Molar Refractivity: 143.5405 cm^3
• Polarizability: 54.68792 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.0
• LOG S: -5.86
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8