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

• ChemBase ID: 516364
• Molecular Formular: C19H20N2O2
• Molecular Mass: 308.3743
• Monoisotopic Mass: 308.15247789
• SMILES: c1(C(=O)N2[C@@H](C=CC[C@H]2CC=C)CC=C)c2c(no1)cccc2
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1onc2c1cccc2)CC=C
• InChI: InChI=1S/C19H20N2O2/c1-3-8-14-10-7-11-15(9-4-2)21(14)19(22)18-16-12-5-6-13-17(16)20-23-18/h3-7,10,12-15H,1-2,8-9,11H2/t14-,15-/m1/s1
• InChIKey: RQWIUVLZFBQXQZ-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R,6R)-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-2,1-benzoxazole
• IUPAC Traditional name: 3-[(2R,6R)-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-2,1-benzoxazole
• Synonyms: 3-{[(2R*,6R*)-2,6-diallyl-3,6-dihydropyridin-1(2H)-yl]carbonyl}-2,1-benzisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.73482
• LogD (pH = 7.4): 3.73482
• Log P: 3.73482
• Molar Refractivity: 92.6079 cm^3
• Polarizability: 35.498238 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: 2.86
• LOG S: -3.89
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 5