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

• ChemBase ID: 715417
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: C(=O)(Nc1cc(C(=O)NCc2cc3c(OCO3)cc2)ccc1C)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1cc(ccc1C)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H20N2O4/c1-12-2-4-15(9-16(12)22-20(24)14-5-6-14)19(23)21-10-13-3-7-17-18(8-13)26-11-25-17/h2-4,7-9,14H,5-6,10-11H2,1H3,(H,21,23)(H,22,24)
• InChIKey: WAKTXWVCXNGASW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-cyclopropaneamido-4-methylbenzamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-cyclopropaneamido-4-methylbenzamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-3-[(cyclopropylcarbonyl)amino]-4-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7624035
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9261966
• LogD (pH = 7.4): 2.9261966
• Log P: 2.9261968
• Molar Refractivity: 97.716 cm^3
• Polarizability: 36.672787 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: 1.91
• LOG S: -3.4
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 5