2-(2-methoxyethyl)-N-[(5-methylpyrazin-2-yl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 339760
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: n1c(oc2c1ccc(C(=O)NCc1ncc(nc1)C)c2)CCOC
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C17H18N4O3/c1-11-8-19-13(9-18-11)10-20-17(22)12-3-4-14-15(7-12)24-16(21-14)5-6-23-2/h3-4,7-9H,5-6,10H2,1-2H3,(H,20,22)
• InChIKey: MDLACHNGPYMJBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethyl)-N-[(5-methylpyrazin-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-(2-methoxyethyl)-N-[(5-methylpyrazin-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(2-methoxyethyl)-N-[(5-methyl-2-pyrazinyl)methyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.25228
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.082090005
• LogD (pH = 7.4): 0.08210773
• Log P: 0.08210801
• Molar Refractivity: 86.6598 cm^3
• Polarizability: 34.21358 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.24
• LOG S: -3.85
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 5