1-methyl-N-(2-phenoxyethyl)azepane-2-carboxamide

• ChemBase ID: 593489
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: N1(C(C(=O)NCCOc2ccccc2)CCCCC1)C
• Canonical SMILES: CN1CCCCCC1C(=O)NCCOc1ccccc1
• InChI: InChI=1S/C16H24N2O2/c1-18-12-7-3-6-10-15(18)16(19)17-11-13-20-14-8-4-2-5-9-14/h2,4-5,8-9,15H,3,6-7,10-13H2,1H3,(H,17,19)
• InChIKey: HKZBFRHKMDMGLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-(2-phenoxyethyl)azepane-2-carboxamide
• IUPAC Traditional name: 1-methyl-N-(2-phenoxyethyl)azepane-2-carboxamide
• Synonyms: 1-methyl-N-(2-phenoxyethyl)-2-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.543662
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.36197937
• LogD (pH = 7.4): 1.4115882
• Log P: 2.235827
• Molar Refractivity: 79.8321 cm^3
• Polarizability: 31.427057 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.11
• LOG S: -3.02
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5