N-cycloheptyl-2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}acetamide

• ChemBase ID: 381979
• Molecular Formular: C24H32N2O2
• Molecular Mass: 380.52308
• Monoisotopic Mass: 380.24637827
• SMILES: c1(cc(ccc1OCC(=O)NC1CCCCCC1)c1ccccc1)CN(C)C
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)NC1CCCCCC1)c1ccccc1)C
• InChI: InChI=1S/C24H32N2O2/c1-26(2)17-21-16-20(19-10-6-5-7-11-19)14-15-23(21)28-18-24(27)25-22-12-8-3-4-9-13-22/h5-7,10-11,14-16,22H,3-4,8-9,12-13,17-18H2,1-2H3,(H,25,27)
• InChIKey: YUUIFUQZDFAWMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cycloheptyl-2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}acetamide
• IUPAC Traditional name: N-cycloheptyl-2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}acetamide
• Synonyms: N-cycloheptyl-2-({3-[(dimethylamino)methyl]-4-biphenylyl}oxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.366496
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9063077
• LogD (pH = 7.4): 3.680442
• Log P: 4.5427527
• Molar Refractivity: 114.6188 cm^3
• Polarizability: 46.113724 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.13
• LOG S: -4.36
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6