1-methyl-N-{1-[(3-methylphenyl)methyl]cyclopropyl}azepane-2-carboxamide

• ChemBase ID: 432933
• Molecular Formular: C19H28N2O
• Molecular Mass: 300.43842
• Monoisotopic Mass: 300.22016353
• SMILES: C1(NC(=O)C2N(C)CCCCC2)(CC1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CC1(CC1)NC(=O)C1CCCCCN1C
• InChI: InChI=1S/C19H28N2O/c1-15-7-6-8-16(13-15)14-19(10-11-19)20-18(22)17-9-4-3-5-12-21(17)2/h6-8,13,17H,3-5,9-12,14H2,1-2H3,(H,20,22)
• InChIKey: QFAHAIYIRSZLBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-{1-[(3-methylphenyl)methyl]cyclopropyl}azepane-2-carboxamide
• IUPAC Traditional name: 1-methyl-N-{1-[(3-methylphenyl)methyl]cyclopropyl}azepane-2-carboxamide
• Synonyms: 1-methyl-N-[1-(3-methylbenzyl)cyclopropyl]-2-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.6853895
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.79652476
• LogD (pH = 7.4): 2.568664
• Log P: 3.5076663
• Molar Refractivity: 90.7895 cm^3
• Polarizability: 35.48467 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.1
• LOG S: -4.04
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4