N-[(2S,4R,6R)-2-(2-butyl-1H-imidazol-4-yl)-6-(4-chlorophenyl)oxan-4-yl]acetamide

• ChemBase ID: 850953
• Molecular Formular: C20H26ClN3O2
• Molecular Mass: 375.89234
• Monoisotopic Mass: 375.17135477
• SMILES: c1(nc([nH]c1)CCCC)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)c1ccc(cc1)Cl
• Canonical SMILES: CCCCc1[nH]cc(n1)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H26ClN3O2/c1-3-4-5-20-22-12-17(24-20)19-11-16(23-13(2)25)10-18(26-19)14-6-8-15(21)9-7-14/h6-9,12,16,18-19H,3-5,10-11H2,1-2H3,(H,22,24)(H,23,25)/t16-,18-,19+/m1/s1
• InChIKey: IIPXUSHQTYPCRA-QRQLOZEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6R)-2-(2-butyl-1H-imidazol-4-yl)-6-(4-chlorophenyl)oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6R)-2-(2-butyl-1H-imidazol-4-yl)-6-(4-chlorophenyl)oxan-4-yl]acetamide
• Synonyms: N-[(2S*,4R*,6R*)-2-(2-butyl-1H-imidazol-4-yl)-6-(4-chlorophenyl)tetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.059565
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.339072
• LogD (pH = 7.4): 3.1202488
• Log P: 3.1550279
• Molar Refractivity: 101.9858 cm^3
• Polarizability: 39.949917 Å^3
• Polar Surface Area: 67.01 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: 2.07
• LOG S: -3.71
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6