N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase ID: 612567
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NC(Cn2cncc2)C(C)(C)C)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C20H27N5O2/c1-14-5-6-15(11-16(14)25-10-8-22-19(25)27)18(26)23-17(20(2,3)4)12-24-9-7-21-13-24/h5-7,9,11,13,17H,8,10,12H2,1-4H3,(H,22,27)(H,23,26)
• InChIKey: HSONROMRVNEDMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC Traditional name: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• Synonyms: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.879419
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4389164
• LogD (pH = 7.4): 1.9032878
• Log P: 1.9703636
• Molar Refractivity: 104.4106 cm^3
• Polarizability: 39.519035 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.15
• LOG S: -2.88
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6