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

• ChemBase ID: 464953
• Molecular Formular: C31H39N3O5
• Molecular Mass: 533.65846
• Monoisotopic Mass: 533.28897136
• SMILES: N1(C(=O)c2cc(C#CC(O)(C)C)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)C#CC(O)(C)C)CC
• InChI: InChI=1S/C31H39N3O5/c1-5-32(6-2)29(36)23-39-27-20-33(18-16-24-11-8-7-9-12-24)28(35)22-34(21-27)30(37)26-14-10-13-25(19-26)15-17-31(3,4)38/h7-14,19,27,38H,5-6,16,18,20-23H2,1-4H3
• InChIKey: WMPVJBNQPHJPMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7127285
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4796865
• LogD (pH = 7.4): 2.4796865
• Log P: 2.4796867
• Molar Refractivity: 149.4445 cm^3
• Polarizability: 57.800907 Å^3
• Polar Surface Area: 90.39 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.72
• LOG S: -5.37
• Polar Surface Area: 90.39 Å^2
• Rotatable Bonds: 9