N-(2-methoxyethyl)-1-methyl-N-[(2-methylphenyl)methyl]azepane-2-carboxamide

• ChemBase ID: 692076
• Molecular Formular: C19H30N2O2
• Molecular Mass: 318.4537
• Monoisotopic Mass: 318.23072821
• SMILES: C(=O)(N(Cc1c(C)cccc1)CCOC)C1N(C)CCCCC1
• Canonical SMILES: COCCN(C(=O)C1CCCCCN1C)Cc1ccccc1C
• InChI: InChI=1S/C19H30N2O2/c1-16-9-6-7-10-17(16)15-21(13-14-23-3)19(22)18-11-5-4-8-12-20(18)2/h6-7,9-10,18H,4-5,8,11-15H2,1-3H3
• InChIKey: CPTJNRZNBZOOCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-1-methyl-N-[(2-methylphenyl)methyl]azepane-2-carboxamide
• IUPAC Traditional name: N-(2-methoxyethyl)-1-methyl-N-[(2-methylphenyl)methyl]azepane-2-carboxamide
• Synonyms: N-(2-methoxyethyl)-1-methyl-N-(2-methylbenzyl)-2-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.36457995
• LogD (pH = 7.4): 2.138709
• Log P: 3.0063725
• Molar Refractivity: 94.8739 cm^3
• Polarizability: 36.891693 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.1
• LOG S: -4.17
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6