4-hydroxy-4-(hydroxymethyl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]azepane-1-carboxamide

• ChemBase ID: 835314
• Molecular Formular: C16H21F3N2O4
• Molecular Mass: 362.3441496
• Monoisotopic Mass: 362.14534182
• SMILES: C(=O)(N1CCC(O)(CO)CCC1)Nc1cc(C(F)(F)F)cc(c1)OC
• Canonical SMILES: COc1cc(NC(=O)N2CCCC(CC2)(O)CO)cc(c1)C(F)(F)F
• InChI: InChI=1S/C16H21F3N2O4/c1-25-13-8-11(16(17,18)19)7-12(9-13)20-14(23)21-5-2-3-15(24,10-22)4-6-21/h7-9,22,24H,2-6,10H2,1H3,(H,20,23)
• InChIKey: JCJHFZGIUUSGIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-4-(hydroxymethyl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]azepane-1-carboxamide
• IUPAC Traditional name: 4-hydroxy-4-(hydroxymethyl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]azepane-1-carboxamide
• Synonyms: 4-hydroxy-4-(hydroxymethyl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]azepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.762335
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1140289
• LogD (pH = 7.4): 1.1140271
• Log P: 1.1140289
• Molar Refractivity: 86.3788 cm^3
• Polarizability: 31.704292 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.24
• LOG S: -3.75
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 4