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

• ChemBase ID: 433277
• Molecular Formular: C29H37N5O5
• Molecular Mass: 535.63458
• Monoisotopic Mass: 535.27946931
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)ccc2)CC(=O)N(CC(C1)OCC(=O)N(CC)CC)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)c1cccc(c1)N1CCNC1=O)CC
• InChI: InChI=1S/C29H37N5O5/c1-3-31(4-2)27(36)21-39-25-18-32(15-13-22-9-6-5-7-10-22)26(35)20-33(19-25)28(37)23-11-8-12-24(17-23)34-16-14-30-29(34)38/h5-12,17,25H,3-4,13-16,18-21H2,1-2H3,(H,30,38)
• InChIKey: HRNVDRVZLFOLPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.584543
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.89642274
• LogD (pH = 7.4): 0.89642274
• Log P: 0.89642274
• Molar Refractivity: 147.523 cm^3
• Polarizability: 56.236362 Å^3
• Polar Surface Area: 102.5 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.29
• LOG S: -3.8
• Polar Surface Area: 102.5 Å^2
• Rotatable Bonds: 8