N-(1,3-benzoxazol-2-ylmethyl)-5-(3-methoxyphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 447671
• Molecular Formular: C21H19N3O5
• Molecular Mass: 393.39266
• Monoisotopic Mass: 393.13247072
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)N(Cc1nc2c(o1)cccc2)C
• Canonical SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)N(Cc1nc2c(o1)cccc2)C
• InChI: InChI=1S/C21H19N3O5/c1-24(12-20-22-17-8-3-4-9-19(17)28-20)21(25)18-11-16(29-23-18)13-27-15-7-5-6-14(10-15)26-2/h3-11H,12-13H2,1-2H3
• InChIKey: RUOJWEUWBRIIBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzoxazol-2-ylmethyl)-5-(3-methoxyphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(1,3-benzoxazol-2-ylmethyl)-5-(3-methoxyphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• Synonyms: N-(1,3-benzoxazol-2-ylmethyl)-5-[(3-methoxyphenoxy)methyl]-N-methyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4950244
• LogD (pH = 7.4): 2.495025
• Log P: 2.495025
• Molar Refractivity: 104.021 cm^3
• Polarizability: 40.574028 Å^3
• Polar Surface Area: 90.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.34
• LOG S: -3.27
• Polar Surface Area: 90.83 Å^2
• Rotatable Bonds: 6