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

• ChemBase ID: 678186
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: N1(C(=O)CCN(C(=O)C2(N)CCC2)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)C1(N)CCC1
• InChI: InChI=1S/C19H27N3O2/c1-2-16-14-21(18(24)19(20)10-6-11-19)12-9-17(23)22(16)13-15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14,20H2,1H3
• InChIKey: HFCJDFASQRFOOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-aminocyclobutanecarbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(1-aminocyclobutanecarbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one
• Synonyms: 1-[(1-aminocyclobutyl)carbonyl]-4-benzyl-3-ethyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2402321
• LogD (pH = 7.4): 0.34474358
• Log P: 1.4786655
• Molar Refractivity: 93.457 cm^3
• Polarizability: 36.750874 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.42
• LOG S: -2.81
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4