4-hydroxy-4-(hydroxymethyl)-N-[2-(3-methylphenoxy)phenyl]azepane-1-carboxamide

• ChemBase ID: 651642
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: C(=O)(N1CCC(O)(CO)CCC1)Nc1c(Oc2cc(ccc2)C)cccc1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)Nc1ccccc1Oc1cccc(c1)C
• InChI: InChI=1S/C21H26N2O4/c1-16-6-4-7-17(14-16)27-19-9-3-2-8-18(19)22-20(25)23-12-5-10-21(26,15-24)11-13-23/h2-4,6-9,14,24,26H,5,10-13,15H2,1H3,(H,22,25)
• InChIKey: CPZCHWYALJALMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-4-(hydroxymethyl)-N-[2-(3-methylphenoxy)phenyl]azepane-1-carboxamide
• IUPAC Traditional name: 4-hydroxy-4-(hydroxymethyl)-N-[2-(3-methylphenoxy)phenyl]azepane-1-carboxamide
• Synonyms: 4-hydroxy-4-(hydroxymethyl)-N-[2-(3-methylphenoxy)phenyl]azepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.76055
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.40756
• LogD (pH = 7.4): 2.4075422
• Log P: 2.4075603
• Molar Refractivity: 105.2239 cm^3
• Polarizability: 39.999302 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: 2.38
• LOG S: -3.93
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 4