4-benzyl-3-ethyl-1-[(4-hydroxy-3-methylphenyl)methyl]-1,4-diazepan-5-one

• ChemBase ID: 518084
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: N1(C(=O)CCN(CC1CC)Cc1cc(c(cc1)O)C)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1ccc(c(c1)C)O
• InChI: InChI=1S/C22H28N2O2/c1-3-20-16-23(14-19-9-10-21(25)17(2)13-19)12-11-22(26)24(20)15-18-7-5-4-6-8-18/h4-10,13,20,25H,3,11-12,14-16H2,1-2H3
• InChIKey: RMGJXBFUWQAHJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-ethyl-1-[(4-hydroxy-3-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-3-ethyl-1-[(4-hydroxy-3-methylphenyl)methyl]-1,4-diazepan-5-one
• Synonyms: 4-benzyl-3-ethyl-1-(4-hydroxy-3-methylbenzyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.857962
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4372083
• LogD (pH = 7.4): 3.2060156
• Log P: 3.8647346
• Molar Refractivity: 105.6088 cm^3
• Polarizability: 40.88149 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.6
• LOG S: -4.26
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5