N-[(2-ethoxyphenyl)methyl]-1-methylazepane-2-carboxamide

• ChemBase ID: 578895
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: C(=O)(C1N(C)CCCCC1)NCc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CNC(=O)C1CCCCCN1C
• InChI: InChI=1S/C17H26N2O2/c1-3-21-16-11-7-6-9-14(16)13-18-17(20)15-10-5-4-8-12-19(15)2/h6-7,9,11,15H,3-5,8,10,12-13H2,1-2H3,(H,18,20)
• InChIKey: OWOACSNAMIPAKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethoxyphenyl)methyl]-1-methylazepane-2-carboxamide
• IUPAC Traditional name: N-[(2-ethoxyphenyl)methyl]-1-methylazepane-2-carboxamide
• Synonyms: N-(2-ethoxybenzyl)-1-methylazepane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.457455
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.060247943
• LogD (pH = 7.4): 1.7125252
• Log P: 2.515387
• Molar Refractivity: 85.1043 cm^3
• Polarizability: 33.265476 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: 2.48
• LOG S: -3.44
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5