N-[1-(1H-imidazol-1-yl)butan-2-yl]-N'-[2-(propan-2-yl)phenyl]butanediamide

• ChemBase ID: 555455
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: n1cn(cc1)CC(NC(=O)CCC(=O)Nc1c(C(C)C)cccc1)CC
• Canonical SMILES: CCC(Cn1cncc1)NC(=O)CCC(=O)Nc1ccccc1C(C)C
• InChI: InChI=1S/C20H28N4O2/c1-4-16(13-24-12-11-21-14-24)22-19(25)9-10-20(26)23-18-8-6-5-7-17(18)15(2)3/h5-8,11-12,14-16H,4,9-10,13H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: ZKMYNOFFDVOFHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-imidazol-1-yl)butan-2-yl]-N'-[2-(propan-2-yl)phenyl]butanediamide
• IUPAC Traditional name: N-[1-(imidazol-1-yl)butan-2-yl]-N'-(2-isopropylphenyl)succinamide
• Synonyms: N-[1-(1H-imidazol-1-ylmethyl)propyl]-N'-(2-isopropylphenyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.180123
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.012121
• LogD (pH = 7.4): 2.4764898
• Log P: 2.5435858
• Molar Refractivity: 103.6073 cm^3
• Polarizability: 39.320507 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.02
• LOG S: -3.52
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 9