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

• ChemBase ID: 371676
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: c1(cc(no1)O)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Oc1noc(c1)C(=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C15H18N4O3/c1-9-10-4-2-3-5-11(10)18-13(17-9)6-7-16-15(21)12-8-14(20)19-22-12/h8H,2-7H2,1H3,(H,16,21)(H,19,20)
• InChIKey: AYWZBYSMOXHCOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-hydroxy-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1,2-oxazole-5-carboxamide
• Synonyms: 3-hydroxy-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]isoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.4743047
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3164434
• LogD (pH = 7.4): -0.132176
• Log P: 1.6287827
• Molar Refractivity: 80.7839 cm^3
• Polarizability: 29.58475 Å^3
• Polar Surface Area: 101.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.22
• LOG S: -2.45
• Polar Surface Area: 101.14 Å^2
• Rotatable Bonds: 4