4-benzyl-1-(cyclobutylmethyl)-3-ethyl-1,4-diazepan-5-one

• ChemBase ID: 677859
• Molecular Formular: C19H28N2O
• Molecular Mass: 300.43842
• Monoisotopic Mass: 300.22016353
• SMILES: N1(C(=O)CCN(CC1CC)CC1CCC1)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)CC1CCC1
• InChI: InChI=1S/C19H28N2O/c1-2-18-15-20(13-16-9-6-10-16)12-11-19(22)21(18)14-17-7-4-3-5-8-17/h3-5,7-8,16,18H,2,6,9-15H2,1H3
• InChIKey: DCDMHLQGUGYBTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1-(cyclobutylmethyl)-3-ethyl-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-1-(cyclobutylmethyl)-3-ethyl-1,4-diazepan-5-one
• Synonyms: 4-benzyl-1-(cyclobutylmethyl)-3-ethyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.028380046
• LogD (pH = 7.4): 1.4578615
• Log P: 3.2627666
• Molar Refractivity: 90.5171 cm^3
• Polarizability: 35.56188 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.8
• LOG S: -4.64
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5