3-cyclopropaneamido-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N,4-dimethylbenzamide

• ChemBase ID: 680428
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: C(=O)(N(CC1Oc2c(C1)cccc2)C)c1cc(NC(=O)C2CC2)c(cc1)C
• Canonical SMILES: O=C(C1CC1)Nc1cc(ccc1C)C(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C22H24N2O3/c1-14-7-8-17(12-19(14)23-21(25)15-9-10-15)22(26)24(2)13-18-11-16-5-3-4-6-20(16)27-18/h3-8,12,15,18H,9-11,13H2,1-2H3,(H,23,25)
• InChIKey: CLJUUZNNGKHOOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropaneamido-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N,4-dimethylbenzamide
• IUPAC Traditional name: 3-cyclopropaneamido-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N,4-dimethylbenzamide
• Synonyms: 3-[(cyclopropylcarbonyl)amino]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N,4-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.791415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5458713
• LogD (pH = 7.4): 3.5458713
• Log P: 3.5458715
• Molar Refractivity: 105.7652 cm^3
• Polarizability: 39.663723 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.58
• LOG S: -4.06
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5