N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 457814
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NCC(CN(C)C)(C)C
• Canonical SMILES: CN(CC(CNC(=O)c1noc(c1)COc1ccc2c(c1)CCCC2)(C)C)C
• InChI: InChI=1S/C22H31N3O3/c1-22(2,15-25(3)4)14-23-21(26)20-12-19(28-24-20)13-27-18-10-9-16-7-5-6-8-17(16)11-18/h9-12H,5-8,13-15H2,1-4H3,(H,23,26)
• InChIKey: PZHWDEVSDOJTRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.49
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 4.39

JChem

• Molar Refractivity: 111.1824 cm^3
• Polarizability: 42.162506 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 12.174132
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.45634523
• LogD (pH = 7.4): 1.873928
• Log P: 3.7872944