2-(4-{[2-(cyclopentyloxy)phenyl]methyl}-1,4-diazepan-1-yl)-N,N-dimethylacetamide

• ChemBase ID: 778166
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: C(=O)(CN1CCN(Cc2c(OC3CCCC3)cccc2)CCC1)N(C)C
• Canonical SMILES: CN(C(=O)CN1CCCN(CC1)Cc1ccccc1OC1CCCC1)C
• InChI: InChI=1S/C21H33N3O2/c1-22(2)21(25)17-24-13-7-12-23(14-15-24)16-18-8-3-6-11-20(18)26-19-9-4-5-10-19/h3,6,8,11,19H,4-5,7,9-10,12-17H2,1-2H3
• InChIKey: JMFKMMZKJWHFIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[2-(cyclopentyloxy)phenyl]methyl}-1,4-diazepan-1-yl)-N,N-dimethylacetamide
• IUPAC Traditional name: 2-(4-{[2-(cyclopentyloxy)phenyl]methyl}-1,4-diazepan-1-yl)-N,N-dimethylacetamide
• Synonyms: 2-{4-[2-(cyclopentyloxy)benzyl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.49352846
• LogD (pH = 7.4): 1.298298
• Log P: 2.1371453
• Molar Refractivity: 106.0928 cm^3
• Polarizability: 41.432877 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.43
• LOG S: -3.9
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6