N-(2H-1,3-benzodioxol-5-ylmethyl)-4-cyclobutaneamidobenzamide

• ChemBase ID: 827881
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: C(=O)(Nc1ccc(C(=O)NCc2cc3c(OCO3)cc2)cc1)C1CCC1
• Canonical SMILES: O=C(C1CCC1)Nc1ccc(cc1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H20N2O4/c23-19(21-11-13-4-9-17-18(10-13)26-12-25-17)15-5-7-16(8-6-15)22-20(24)14-2-1-3-14/h4-10,14H,1-3,11-12H2,(H,21,23)(H,22,24)
• InChIKey: LKINHJITKQOXSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-cyclobutaneamidobenzamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-cyclobutaneamidobenzamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-4-[(cyclobutylcarbonyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.447425
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.857344
• LogD (pH = 7.4): 2.8573437
• Log P: 2.857344
• Molar Refractivity: 97.2758 cm^3
• Polarizability: 36.747486 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.62
• LOG S: -4.01
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 5