2-benzyl-5-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1,3-benzoxazole

• ChemBase ID: 411449
• Molecular Formular: C24H24N2O2
• Molecular Mass: 372.45956
• Monoisotopic Mass: 372.18377802
• SMILES: N1(C(=O)c2cc3nc(oc3cc2)Cc2ccccc2)[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1ccc2c(c1)nc(o2)Cc1ccccc1)C
• InChI: InChI=1S/C24H24N2O2/c1-3-8-20-12-7-9-17(2)26(20)24(27)19-13-14-22-21(16-19)25-23(28-22)15-18-10-5-4-6-11-18/h3-7,9-11,13-14,16-17,20H,1,8,12,15H2,2H3/t17-,20-/m1/s1
• InChIKey: SQIGEQVJTBFPMK-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-5-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1,3-benzoxazole
• IUPAC Traditional name: 2-benzyl-5-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine-1-carbonyl]-1,3-benzoxazole
• Synonyms: 5-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydro-1(2H)-pyridinyl]carbonyl}-2-benzyl-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7158666
• LogD (pH = 7.4): 4.7158675
• Log P: 4.7158675
• Molar Refractivity: 111.8688 cm^3
• Polarizability: 43.411163 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.54
• LOG S: -5.74
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 5