N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 372971
• Molecular Formular: C23H26N4O3
• Molecular Mass: 406.47754
• Monoisotopic Mass: 406.20049071
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CCNC(=O)c1noc(c1)COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C23H26N4O3/c1-15-11-16(2)26-22(25-15)9-10-24-23(28)21-13-20(30-27-21)14-29-19-8-7-17-5-3-4-6-18(17)12-19/h7-8,11-13H,3-6,9-10,14H2,1-2H3,(H,24,28)
• InChIKey: QJJURLODNASCGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.175157
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4690433
• LogD (pH = 7.4): 3.469788
• Log P: 3.4698043
• Molar Refractivity: 114.2086 cm^3
• Polarizability: 42.775578 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.55
• LOG S: -6.99
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 7