1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-4-(2-methylpropyl)-1,4-diazepan-5-one

• ChemBase ID: 720920
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: N1(C(=O)CCN(Cc2ccc(C#CC(O)(C)C)cc2)CC1)CC(C)C
• Canonical SMILES: CC(CN1CCN(CCC1=O)Cc1ccc(cc1)C#CC(O)(C)C)C
• InChI: InChI=1S/C21H30N2O2/c1-17(2)15-23-14-13-22(12-10-20(23)24)16-19-7-5-18(6-8-19)9-11-21(3,4)25/h5-8,17,25H,10,12-16H2,1-4H3
• InChIKey: SWKJSJHTJXLBFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-4-(2-methylpropyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-4-(2-methylpropyl)-1,4-diazepan-5-one
• Synonyms: 1-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-4-isobutyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.715974
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.73876816
• LogD (pH = 7.4): 2.3828647
• Log P: 2.7464724
• Molar Refractivity: 100.2803 cm^3
• Polarizability: 39.471237 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.96
• LOG S: -3.56
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5