4-benzyl-3-ethyl-N-(furan-2-ylmethyl)-5-oxo-1,4-diazepane-1-carboxamide

• ChemBase ID: 471664
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: N1(C(=O)CCN(C(=O)NCc2occc2)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)NCc1ccco1
• InChI: InChI=1S/C20H25N3O3/c1-2-17-15-22(20(25)21-13-18-9-6-12-26-18)11-10-19(24)23(17)14-16-7-4-3-5-8-16/h3-9,12,17H,2,10-11,13-15H2,1H3,(H,21,25)
• InChIKey: DIOXPDAEEILPES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-ethyl-N-(furan-2-ylmethyl)-5-oxo-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: 4-benzyl-3-ethyl-N-(furan-2-ylmethyl)-5-oxo-1,4-diazepane-1-carboxamide
• Synonyms: 4-benzyl-3-ethyl-N-(2-furylmethyl)-5-oxo-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.707622
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9393651
• LogD (pH = 7.4): 1.9393653
• Log P: 1.9393653
• Molar Refractivity: 98.8222 cm^3
• Polarizability: 38.029617 Å^3
• Polar Surface Area: 65.79 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: 2.43
• LOG S: -3.87
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 5