N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-[3-(pyridin-4-yl)propanoyl]-1,4-diazepan-6-yl]oxy}acetamide

• ChemBase ID: 511750
• Molecular Formular: C27H36N4O4
• Molecular Mass: 480.59914
• Monoisotopic Mass: 480.27365565
• SMILES: N1(C(=O)CCc2ccncc2)CC(=O)N(CC(C1)OCC(=O)N(CC)CC)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)CCc1ccncc1)CC
• InChI: InChI=1S/C27H36N4O4/c1-3-29(4-2)27(34)21-35-24-18-30(17-14-22-8-6-5-7-9-22)26(33)20-31(19-24)25(32)11-10-23-12-15-28-16-13-23/h5-9,12-13,15-16,24H,3-4,10-11,14,17-21H2,1-2H3
• InChIKey: RBZOOMNFRZRMEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-[3-(pyridin-4-yl)propanoyl]-1,4-diazepan-6-yl]oxy}acetamide
• IUPAC Traditional name: N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-[3-(pyridin-4-yl)propanoyl]-1,4-diazepan-6-yl]oxy}acetamide
• Synonyms: N,N-diethyl-2-({2-oxo-1-(2-phenylethyl)-4-[3-(4-pyridinyl)propanoyl]-1,4-diazepan-6-yl}oxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.289932
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1665367
• LogD (pH = 7.4): 1.2813613
• Log P: 1.2831024
• Molar Refractivity: 134.4352 cm^3
• Polarizability: 52.08318 Å^3
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.41
• LOG S: -2.39
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 9