2-(2-methyl-1-benzofuran-5-carbonyl)-2,3-dihydro-1H-isoindole

• ChemBase ID: 646333
• Molecular Formular: C18H15NO2
• Molecular Mass: 277.3172
• Monoisotopic Mass: 277.11027873
• SMILES: N1(C(=O)c2cc3cc(oc3cc2)C)Cc2c(C1)cccc2
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H15NO2/c1-12-8-16-9-13(6-7-17(16)21-12)18(20)19-10-14-4-2-3-5-15(14)11-19/h2-9H,10-11H2,1H3
• InChIKey: RLIQCOYHJURRGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1-benzofuran-5-carbonyl)-2,3-dihydro-1H-isoindole
• IUPAC Traditional name: 2-(2-methyl-1-benzofuran-5-carbonyl)-1,3-dihydroisoindole
• Synonyms: 2-[(2-methyl-1-benzofuran-5-yl)carbonyl]isoindoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1056232
• LogD (pH = 7.4): 3.1056235
• Log P: 3.1056235
• Molar Refractivity: 82.0878 cm^3
• Polarizability: 31.86186 Å^3
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.74
• LOG S: -3.56
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 1