3-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-N-benzyl-N-(cyclopropylmethyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 644423
• Molecular Formular: C25H26N2O4
• Molecular Mass: 418.48494
• Monoisotopic Mass: 418.18925732
• SMILES: c1(C(=O)N(CC2CC2)Cc2ccccc2)cc(no1)C(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: CC(c1noc(c1)C(=O)N(Cc1ccccc1)CC1CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H26N2O4/c1-17(11-20-9-10-22-23(12-20)30-16-29-22)21-13-24(31-26-21)25(28)27(15-19-7-8-19)14-18-5-3-2-4-6-18/h2-6,9-10,12-13,17,19H,7-8,11,14-16H2,1H3
• InChIKey: AMUFBGFWHFVPCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-N-benzyl-N-(cyclopropylmethyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-N-benzyl-N-(cyclopropylmethyl)-1,2-oxazole-5-carboxamide
• Synonyms: 3-[2-(1,3-benzodioxol-5-yl)-1-methylethyl]-N-benzyl-N-(cyclopropylmethyl)-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.637333
• LogD (pH = 7.4): 4.6373334
• Log P: 4.6373334
• Molar Refractivity: 117.0597 cm^3
• Polarizability: 44.654415 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.45
• LOG S: -4.86
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 8