4-[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]-2-(pyrrolidin-1-yl)benzamide

• ChemBase ID: 750106
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n1(c(ncc1)C1CC(OCC1)(C)C)c1cc(c(C(=O)N)cc1)N1CCCC1
• Canonical SMILES: NC(=O)c1ccc(cc1N1CCCC1)n1ccnc1C1CCOC(C1)(C)C
• InChI: InChI=1S/C21H28N4O2/c1-21(2)14-15(7-12-27-21)20-23-8-11-25(20)16-5-6-17(19(22)26)18(13-16)24-9-3-4-10-24/h5-6,8,11,13,15H,3-4,7,9-10,12,14H2,1-2H3,(H2,22,26)
• InChIKey: QLWCDTAFTLZTHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]-2-(pyrrolidin-1-yl)benzamide
• IUPAC Traditional name: 4-[2-(2,2-dimethyloxan-4-yl)imidazol-1-yl]-2-(pyrrolidin-1-yl)benzamide
• Synonyms: 4-[2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-imidazol-1-yl]-2-pyrrolidin-1-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.373489
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4953142
• LogD (pH = 7.4): 2.2749906
• Log P: 2.3421142
• Molar Refractivity: 117.3028 cm^3
• Polarizability: 40.797653 Å^3
• Polar Surface Area: 73.38 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: 1.96
• LOG S: -3.56
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 4