N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-(1H-pyrazole-4-carbonyl)-1,4-diazepan-6-yl]oxy}acetamide

• ChemBase ID: 342273
• Molecular Formular: C23H31N5O4
• Molecular Mass: 441.52334
• Monoisotopic Mass: 441.2376045
• SMILES: N1(C(=O)c2c[nH]nc2)CC(=O)N(CC(C1)OCC(=O)N(CC)CC)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)c1c[nH]nc1)CC
• InChI: InChI=1S/C23H31N5O4/c1-3-26(4-2)22(30)17-32-20-14-27(11-10-18-8-6-5-7-9-18)21(29)16-28(15-20)23(31)19-12-24-25-13-19/h5-9,12-13,20H,3-4,10-11,14-17H2,1-2H3,(H,24,25)
• InChIKey: DWWFFBCXDSSQGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-(1H-pyrazole-4-carbonyl)-1,4-diazepan-6-yl]oxy}acetamide
• IUPAC Traditional name: N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-(1H-pyrazole-4-carbonyl)-1,4-diazepan-6-yl]oxy}acetamide
• Synonyms: N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-(1H-pyrazol-4-ylcarbonyl)-1,4-diazepan-6-yl]oxy}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.951326
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.38019058
• LogD (pH = 7.4): 0.379015
• Log P: 0.38022473
• Molar Refractivity: 121.6271 cm^3
• Polarizability: 45.93229 Å^3
• Polar Surface Area: 98.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.94
• LOG S: -1.35
• Polar Surface Area: 98.84 Å^2
• Rotatable Bonds: 7