2-(4-methoxybenzoyl)-3-methyl-1-benzofuran-5-amine

• ChemBase ID: 120029
• Molecular Formular: C17H15NO3
• Molecular Mass: 281.3059
• Monoisotopic Mass: 281.10519335
• SMILES: c1(c(c2c(o1)ccc(c2)N)C)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)c1oc2c(c1C)cc(cc2)N
• InChI: InChI=1S/C17H15NO3/c1-10-14-9-12(18)5-8-15(14)21-17(10)16(19)11-3-6-13(20-2)7-4-11/h3-9H,18H2,1-2H3
• InChIKey: VCPXEDRLTIMQSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxybenzoyl)-3-methyl-1-benzofuran-5-amine
• IUPAC Traditional name: 2-(4-methoxybenzoyl)-3-methyl-1-benzofuran-5-amine
• Synonyms: (5-amino-3-methylbenzofuran-2-yl)(4-methoxyphenyl)methanone

Database IDs

• PubChem SID: 162214382
• PubChem CID: 8022776

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0359995
• LogD (pH = 7.4): 3.0385153
• Log P: 3.0385475
• Molar Refractivity: 81.5569 cm^3
• Polarizability: 31.786087 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true