N-[(2R,4R,6S)-2-tert-butyl-6-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]oxan-4-yl]acetamide

• ChemBase ID: 748440
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: [C@@H]1(O[C@H](C[C@H](C1)NC(=O)C)C(C)(C)C)c1c(cc(n2nccc2)cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1ccc(cc1C)n1cccn1)C(C)(C)C
• InChI: InChI=1S/C21H29N3O2/c1-14-11-17(24-10-6-9-22-24)7-8-18(14)19-12-16(23-15(2)25)13-20(26-19)21(3,4)5/h6-11,16,19-20H,12-13H2,1-5H3,(H,23,25)/t16-,19-,20+/m0/s1
• InChIKey: MIPQJJMIPUUBCS-FFZOFVMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,4R,6S)-2-tert-butyl-6-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2R,4R,6S)-2-tert-butyl-6-[2-methyl-4-(pyrazol-1-yl)phenyl]oxan-4-yl]acetamide
• Synonyms: N-{(2R*,4R*,6S*)-2-tert-butyl-6-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]tetrahydro-2H-pyran-4-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.718507
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2200677
• LogD (pH = 7.4): 3.2201242
• Log P: 3.220125
• Molar Refractivity: 103.3363 cm^3
• Polarizability: 40.595745 Å^3
• Polar Surface Area: 56.15 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: 2.46
• LOG S: -3.89
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4