N-(2-methoxyethyl)-1-methyl-N-(naphthalen-1-ylmethyl)azepane-2-carboxamide

• ChemBase ID: 849245
• Molecular Formular: C22H30N2O2
• Molecular Mass: 354.4858
• Monoisotopic Mass: 354.23072821
• SMILES: C(=O)(N(Cc1c2c(ccc1)cccc2)CCOC)C1N(C)CCCCC1
• Canonical SMILES: COCCN(C(=O)C1CCCCCN1C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H30N2O2/c1-23-14-7-3-4-13-21(23)22(25)24(15-16-26-2)17-19-11-8-10-18-9-5-6-12-20(18)19/h5-6,8-12,21H,3-4,7,13-17H2,1-2H3
• InChIKey: WUVIDXLHQLAMME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-1-methyl-N-(naphthalen-1-ylmethyl)azepane-2-carboxamide
• IUPAC Traditional name: N-(2-methoxyethyl)-1-methyl-N-(naphthalen-1-ylmethyl)azepane-2-carboxamide
• Synonyms: N-(2-methoxyethyl)-1-methyl-N-(1-naphthylmethyl)azepane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 42.674984 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7867403
• LogD (pH = 7.4): 2.5596402
• Log P: 3.4824278
• Molar Refractivity: 106.2829 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0
• Log P: 3.87
• LOG S: -5.09