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

• ChemBase ID: 359863
• Molecular Formular: C27H37N3O5
• Molecular Mass: 483.59978
• Monoisotopic Mass: 483.2733213
• SMILES: N1(C(=O)CN(CC(C1)OCC(=O)N(CC)CC)Cc1cc(c(cc1)OC)O)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)COC1CN(Cc2ccc(c(c2)O)OC)CC(=O)N(C1)CCc1ccccc1)CC
• InChI: InChI=1S/C27H37N3O5/c1-4-29(5-2)27(33)20-35-23-17-28(16-22-11-12-25(34-3)24(31)15-22)19-26(32)30(18-23)14-13-21-9-7-6-8-10-21/h6-12,15,23,31H,4-5,13-14,16-20H2,1-3H3
• InChIKey: WPTIJMJKFCCFHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.851766
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8004493
• LogD (pH = 7.4): 2.246566
• Log P: 2.2582085
• Molar Refractivity: 136.0547 cm^3
• Polarizability: 52.735508 Å^3
• Polar Surface Area: 82.55 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.29
• LOG S: -1.66
• Polar Surface Area: 82.55 Å^2
• Rotatable Bonds: 8