1-(3,5-dimethyl-1-benzofuran-2-carbonyl)azepane

• ChemBase ID: 861259
• Molecular Formular: C17H21NO2
• Molecular Mass: 271.35414
• Monoisotopic Mass: 271.15722892
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)N1CCCCCC1
• InChI: InChI=1S/C17H21NO2/c1-12-7-8-15-14(11-12)13(2)16(20-15)17(19)18-9-5-3-4-6-10-18/h7-8,11H,3-6,9-10H2,1-2H3
• InChIKey: RBOANOFZBIHBAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethyl-1-benzofuran-2-carbonyl)azepane
• IUPAC Traditional name: 1-(3,5-dimethyl-1-benzofuran-2-carbonyl)azepane
• Synonyms: 1-[(3,5-dimethyl-1-benzofuran-2-yl)carbonyl]azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6721404
• LogD (pH = 7.4): 3.6721404
• Log P: 3.6721404
• Molar Refractivity: 80.4738 cm^3
• Polarizability: 31.403257 Å^3
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.92
• LOG S: -4.2
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 1