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

• ChemBase ID: 370541
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NCC(CO)(C)C
• Canonical SMILES: OCC(CNC(=O)c1noc(c1)COc1ccc2c(c1)CCCC2)(C)C
• InChI: InChI=1S/C20H26N2O4/c1-20(2,13-23)12-21-19(24)18-10-17(26-22-18)11-25-16-8-7-14-5-3-4-6-15(14)9-16/h7-10,23H,3-6,11-13H2,1-2H3,(H,21,24)
• InChIKey: VDWCCXBCZXYTMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.172544
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.078548
• LogD (pH = 7.4): 3.0785415
• Log P: 3.078548
• Molar Refractivity: 99.4556 cm^3
• Polarizability: 37.59588 Å^3
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.46
• LOG S: -4.91
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 7