2-(hydroxymethyl)-N-[3-(3-methylphenyl)phenyl]azepane-1-carboxamide

• ChemBase ID: 685498
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: C(=O)(N1C(CO)CCCCC1)Nc1cc(c2cc(ccc2)C)ccc1
• Canonical SMILES: OCC1CCCCCN1C(=O)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C21H26N2O2/c1-16-7-5-8-17(13-16)18-9-6-10-19(14-18)22-21(25)23-12-4-2-3-11-20(23)15-24/h5-10,13-14,20,24H,2-4,11-12,15H2,1H3,(H,22,25)
• InChIKey: RMQMPBDYJJQSKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-N-[3-(3-methylphenyl)phenyl]azepane-1-carboxamide
• IUPAC Traditional name: 2-(hydroxymethyl)-N-[3-(3-methylphenyl)phenyl]azepane-1-carboxamide
• Synonyms: 2-(hydroxymethyl)-N-(3'-methylbiphenyl-3-yl)azepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.238106
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.150009
• LogD (pH = 7.4): 4.1500087
• Log P: 4.150009
• Molar Refractivity: 102.274 cm^3
• Polarizability: 40.02399 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.65
• LOG S: -4.79
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3