N-{2-[5-(2,2-dimethyloxan-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}propanamide

• ChemBase ID: 654949
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: n1c(c(n(c1)CCNC(=O)CC)C1CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: CCC(=O)NCCn1cnc(c1C1CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C21H29N3O2/c1-4-18(25)22-11-12-24-15-23-19(16-8-6-5-7-9-16)20(24)17-10-13-26-21(2,3)14-17/h5-9,15,17H,4,10-14H2,1-3H3,(H,22,25)
• InChIKey: QXSLNGVSTWOZRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[5-(2,2-dimethyloxan-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}propanamide
• IUPAC Traditional name: N-{2-[5-(2,2-dimethyloxan-4-yl)-4-phenylimidazol-1-yl]ethyl}propanamide
• Synonyms: N-{2-[5-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.998083
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.251707
• LogD (pH = 7.4): 2.7780561
• Log P: 2.795618
• Molar Refractivity: 103.4458 cm^3
• Polarizability: 41.2951 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.44
• LOG S: -3.88
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6