N-(2,5-dimethyl-3-{1-[(2R)-oxolan-2-ylmethyl]-4-phenyl-1H-imidazol-5-yl}-1H-pyrrol-1-yl)acetamide

• ChemBase ID: 367512
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c1(c2n(cnc2c2ccccc2)C[C@@H]2OCCC2)c(n(c(c1)C)NC(=O)C)C
• Canonical SMILES: CC(=O)Nn1c(C)cc(c1C)c1n(cnc1c1ccccc1)C[C@H]1CCCO1
• InChI: InChI=1S/C22H26N4O2/c1-15-12-20(16(2)26(15)24-17(3)27)22-21(18-8-5-4-6-9-18)23-14-25(22)13-19-10-7-11-28-19/h4-6,8-9,12,14,19H,7,10-11,13H2,1-3H3,(H,24,27)/t19-/m1/s1
• InChIKey: LCEGKHQGEWCNQM-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dimethyl-3-{1-[(2R)-oxolan-2-ylmethyl]-4-phenyl-1H-imidazol-5-yl}-1H-pyrrol-1-yl)acetamide
• IUPAC Traditional name: N-(2,5-dimethyl-3-{3-[(2R)-oxolan-2-ylmethyl]-5-phenylimidazol-4-yl}pyrrol-1-yl)acetamide
• Synonyms: N-(2,5-dimethyl-3-{4-phenyl-1-[(2R)-tetrahydrofuran-2-ylmethyl]-1H-imidazol-5-yl}-1H-pyrrol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7900915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1280959
• LogD (pH = 7.4): 2.3146293
• Log P: 2.3177772
• Molar Refractivity: 111.2769 cm^3
• Polarizability: 44.274567 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.62
• LOG S: -5.91
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 5