N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 656228
• Molecular Formular: C24H30N4O3
• Molecular Mass: 422.52
• Monoisotopic Mass: 422.23179084
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)CCCC2)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C24H30N4O3/c1-24(2,3)22(14-28-11-10-25-16-28)26-23(29)21-13-20(31-27-21)15-30-19-9-8-17-6-4-5-7-18(17)12-19/h8-13,16,22H,4-7,14-15H2,1-3H3,(H,26,29)
• InChIKey: CZMRRRDXKGFORC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.277248
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7945662
• LogD (pH = 7.4): 4.258932
• Log P: 4.326013
• Molar Refractivity: 119.2916 cm^3
• Polarizability: 45.21097 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.5
• LOG S: -5.93
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 8