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

• ChemBase ID: 322658
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: N1(C(=O)CCN(CC1CC)Cc1ccncc1)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C20H25N3O/c1-2-19-16-22(14-18-8-11-21-12-9-18)13-10-20(24)23(19)15-17-6-4-3-5-7-17/h3-9,11-12,19H,2,10,13-16H2,1H3
• InChIKey: UOIPPCSREJLZLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.26379433
• LogD (pH = 7.4): 1.9966762
• Log P: 2.5444212
• Molar Refractivity: 96.4298 cm^3
• Polarizability: 37.61525 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.39
• LOG S: -2.3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5