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

• ChemBase ID: 554435
• Molecular Formular: C24H23FN2O2
• Molecular Mass: 390.4500232
• Monoisotopic Mass: 390.17435621
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)Cc2c(F)cccc2)[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1ccc2c(c1)oc(n2)Cc1ccccc1F)C
• InChI: InChI=1S/C24H23FN2O2/c1-3-7-19-10-6-8-16(2)27(19)24(28)18-12-13-21-22(14-18)29-23(26-21)15-17-9-4-5-11-20(17)25/h3-6,8-9,11-14,16,19H,1,7,10,15H2,2H3/t16-,19-/m1/s1
• InChIKey: LLHDVJKJCFXUAV-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.858567
• LogD (pH = 7.4): 4.858569
• Log P: 4.858569
• Molar Refractivity: 112.0852 cm^3
• Polarizability: 43.02635 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: 4.68
• LOG S: -5.81
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 5