2-(4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-1,4-diazepan-1-yl)-N,N-dimethylacetamide

• ChemBase ID: 582273
• Molecular Formular: C21H35N3O2
• Molecular Mass: 361.5215
• Monoisotopic Mass: 361.27292738
• SMILES: C(=O)(CN1CCN(Cc2ccc(CCC(O)(C)C)cc2)CCC1)N(C)C
• Canonical SMILES: CN(C(=O)CN1CCCN(CC1)Cc1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C21H35N3O2/c1-21(2,26)11-10-18-6-8-19(9-7-18)16-23-12-5-13-24(15-14-23)17-20(25)22(3)4/h6-9,26H,5,10-17H2,1-4H3
• InChIKey: RQZPVMOECGPNCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-1,4-diazepan-1-yl)-N,N-dimethylacetamide
• IUPAC Traditional name: 2-(4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-1,4-diazepan-1-yl)-N,N-dimethylacetamide
• Synonyms: 2-{4-[4-(3-hydroxy-3-methylbutyl)benzyl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4317908
• LogD (pH = 7.4): 0.30983374
• Log P: 1.6031466
• Molar Refractivity: 108.4453 cm^3
• Polarizability: 42.029495 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.37
• LOG S: -3.01
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 7