N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 686878
• Molecular Formular: C24H20N2O4
• Molecular Mass: 400.4266
• Monoisotopic Mass: 400.14230713
• SMILES: n1c(oc2c1cc(C(=O)NCc1cc3c(OCO3)cc1)cc2)CCc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCc1ccccc1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H20N2O4/c27-24(25-14-17-6-9-21-22(12-17)29-15-28-21)18-8-10-20-19(13-18)26-23(30-20)11-7-16-4-2-1-3-5-16/h1-6,8-10,12-13H,7,11,14-15H2,(H,25,27)
• InChIKey: NQLAVSVUQXRVTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.475073
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.14386
• LogD (pH = 7.4): 4.1438613
• Log P: 4.143862
• Molar Refractivity: 110.8413 cm^3
• Polarizability: 43.67585 Å^3
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.44
• LOG S: -5.83
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 6