2-(2H-1,3-benzodioxol-5-yl)-N-(butan-2-yl)-N-cyclopentylacetamide

• ChemBase ID: 647634
• Molecular Formular: C18H25NO3
• Molecular Mass: 303.396
• Monoisotopic Mass: 303.18344367
• SMILES: C(=O)(N(C1CCCC1)C(CC)C)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC(N(C(=O)Cc1ccc2c(c1)OCO2)C1CCCC1)C
• InChI: InChI=1S/C18H25NO3/c1-3-13(2)19(15-6-4-5-7-15)18(20)11-14-8-9-16-17(10-14)22-12-21-16/h8-10,13,15H,3-7,11-12H2,1-2H3
• InChIKey: AERLESVMHKFQSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-N-(butan-2-yl)-N-cyclopentylacetamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-N-cyclopentyl-N-(sec-butyl)acetamide
• Synonyms: 2-(1,3-benzodioxol-5-yl)-N-(sec-butyl)-N-cyclopentylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.525244
• LogD (pH = 7.4): 3.5252442
• Log P: 3.5252442
• Molar Refractivity: 84.8527 cm^3
• Polarizability: 33.52462 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.37
• LOG S: -4.29
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5