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

• ChemBase ID: 446903
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: N1(CCC(=O)NCC1C)Cc1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C1NCC(N(CC1)Cc1ccc(cc1)C#CC(O)(C)C)C
• InChI: InChI=1S/C18H24N2O2/c1-14-12-19-17(21)9-11-20(14)13-16-6-4-15(5-7-16)8-10-18(2,3)22/h4-7,14,22H,9,11-13H2,1-3H3,(H,19,21)
• InChIKey: NJLLABBMATZNCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.616911
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1906974
• LogD (pH = 7.4): 0.5583154
• Log P: 1.6950681
• Molar Refractivity: 86.0582 cm^3
• Polarizability: 33.940952 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.36
• LOG S: -2.55
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4