4-{3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase ID: 672938
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: N1(C(=O)C2ON=C(C2)Cc2cc(OC)ccc2)C2CC3CC(C1)CC(C2)C3
• Canonical SMILES: COc1cccc(c1)CC1=NOC(C1)C(=O)N1CC2CC3CC1CC(C2)C3
• InChI: InChI=1S/C22H28N2O3/c1-26-20-4-2-3-14(11-20)8-18-12-21(27-23-18)22(25)24-13-17-6-15-5-16(7-17)10-19(24)9-15/h2-4,11,15-17,19,21H,5-10,12-13H2,1H3
• InChIKey: RZAZUKOOJXAERA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC Traditional name: 4-{3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• Synonyms: 4-{[3-(3-methoxybenzyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-4-azatricyclo[4.3.1.1~3,8~]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.350494
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2325509
• LogD (pH = 7.4): 3.2400067
• Log P: 3.2401025
• Molar Refractivity: 102.3189 cm^3
• Polarizability: 40.182648 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.52
• LOG S: -2.76
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 3