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

• ChemBase ID: 535906
• Molecular Formular: C30H37N5O4
• Molecular Mass: 531.64588
• Monoisotopic Mass: 531.28455469
• SMILES: N1(C(=O)c2cc(Cn3nccc3)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)Cn1cccn1)CC
• InChI: InChI=1S/C30H37N5O4/c1-3-32(4-2)29(37)23-39-27-20-33(17-14-24-10-6-5-7-11-24)28(36)22-34(21-27)30(38)26-13-8-12-25(18-26)19-35-16-9-15-31-35/h5-13,15-16,18,27H,3-4,14,17,19-23H2,1-2H3
• InChIKey: UGAMHYBAJSMZCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.41488
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2282507
• LogD (pH = 7.4): 2.2283723
• Log P: 2.228374
• Molar Refractivity: 161.4557 cm^3
• Polarizability: 57.2447 Å^3
• Polar Surface Area: 87.98 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.08
• LOG S: -3.53
• Polar Surface Area: 87.98 Å^2
• Rotatable Bonds: 9