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

• ChemBase ID: 843653
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: N1(C(=O)CCN(CC1CC)Cc1cc(O)ccc1)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1cccc(c1)O
• InChI: InChI=1S/C21H26N2O2/c1-2-19-16-22(14-18-9-6-10-20(24)13-18)12-11-21(25)23(19)15-17-7-4-3-5-8-17/h3-10,13,19,24H,2,11-12,14-16H2,1H3
• InChIKey: HIWICIYZNDVOCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.428526
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2569308
• LogD (pH = 7.4): 2.962986
• Log P: 3.2940574
• Molar Refractivity: 100.5676 cm^3
• Polarizability: 39.114616 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: 3.14
• LOG S: -3.77
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5