3-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 420472
• Molecular Formular: C22H19N3O4S
• Molecular Mass: 421.46896
• Monoisotopic Mass: 421.1096271
• SMILES: c1(c(scn1)CNC(=O)C1ON=C(C1)Cc1cc2c(OCO2)cc1)c1ccccc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccc2c(c1)OCO2)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C22H19N3O4S/c26-22(23-11-20-21(24-12-30-20)15-4-2-1-3-5-15)19-10-16(25-29-19)8-14-6-7-17-18(9-14)28-13-27-17/h1-7,9,12,19H,8,10-11,13H2,(H,23,26)
• InChIKey: DMVXTIFFHLCUIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: 3-(1,3-benzodioxol-5-ylmethyl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-4,5-dihydro-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.8396
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.5433714
• LogD (pH = 7.4): 3.5450664
• Log P: 3.5450895
• Molar Refractivity: 110.046 cm^3
• Polarizability: 44.06202 Å^3
• Polar Surface Area: 82.04 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: 3.35
• LOG S: -5.29
• Polar Surface Area: 82.04 Å^2
• Rotatable Bonds: 6