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

• ChemBase ID: 693608
• Molecular Formular: C22H28N2O4
• Molecular Mass: 384.46872
• Monoisotopic Mass: 384.20490739
• SMILES: C(=O)(N1C(CO)CCCCC1)Nc1c(OCCOc2ccccc2)cccc1
• Canonical SMILES: OCC1CCCCCN1C(=O)Nc1ccccc1OCCOc1ccccc1
• InChI: InChI=1S/C22H28N2O4/c25-17-18-9-3-2-8-14-24(18)22(26)23-20-12-6-7-13-21(20)28-16-15-27-19-10-4-1-5-11-19/h1,4-7,10-13,18,25H,2-3,8-9,14-17H2,(H,23,26)
• InChIKey: WUZPHFFCVWDTSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-N-[2-(2-phenoxyethoxy)phenyl]azepane-1-carboxamide
• IUPAC Traditional name: 2-(hydroxymethyl)-N-[2-(2-phenoxyethoxy)phenyl]azepane-1-carboxamide
• Synonyms: 2-(hydroxymethyl)-N-[2-(2-phenoxyethoxy)phenyl]azepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.848497
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4757407
• LogD (pH = 7.4): 3.4757264
• Log P: 3.475741
• Molar Refractivity: 109.112 cm^3
• Polarizability: 41.916656 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.01
• LOG S: -4.57
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 7