N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 552414
• Molecular Formular: C17H18N2O4
• Molecular Mass: 314.33582
• Monoisotopic Mass: 314.12665707
• SMILES: C(=O)(c1nocc1)N(Cc1cc2c(OCO2)cc1)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1ccc2c(c1)OCO2)c1nocc1
• InChI: InChI=1S/C17H18N2O4/c20-17(14-7-8-23-18-14)19(13-3-1-2-4-13)10-12-5-6-15-16(9-12)22-11-21-15/h5-9,13H,1-4,10-11H2
• InChIKey: HNVWBSHPIPYGJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-1,2-oxazole-3-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentylisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7240424
• LogD (pH = 7.4): 2.7240424
• Log P: 2.7240424
• Molar Refractivity: 82.7925 cm^3
• Polarizability: 31.581999 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.43
• LOG S: -2.71
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 4