2-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 857811
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: c1(nc2c(o1)cc(C(=O)NCC1OCCC1)cc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c(o1)cc(cc2)C(=O)NCC1CCCO1
• InChI: InChI=1S/C20H20N2O4/c1-24-15-5-2-4-14(10-15)20-22-17-8-7-13(11-18(17)26-20)19(23)21-12-16-6-3-9-25-16/h2,4-5,7-8,10-11,16H,3,6,9,12H2,1H3,(H,21,23)
• InChIKey: JTKLZHHPPHDTIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(3-methoxyphenyl)-N-(tetrahydro-2-furanylmethyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.422355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.679869
• LogD (pH = 7.4): 2.6798697
• Log P: 2.67987
• Molar Refractivity: 106.5177 cm^3
• Polarizability: 38.625 Å^3
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.44
• LOG S: -4.83
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 4