3-[benzyl(methyl)amino]-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 222581
• Molecular Formular: C18H19NO4
• Molecular Mass: 313.34776
• Monoisotopic Mass: 313.13140809
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)N(Cc1ccccc1)C
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N(Cc1ccccc1)C
• InChI: InChI=1S/C18H19NO4/c1-19(11-12-7-5-4-6-8-12)17-13-9-10-14(21-2)16(22-3)15(13)18(20)23-17/h4-10,17H,11H2,1-3H3
• InChIKey: KTCPMDORVOBCFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[benzyl(methyl)amino]-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 3-[benzyl(methyl)amino]-6,7-dimethoxy-3H-2-benzofuran-1-one

Database IDs

• PubChem SID: 164278491
• PubChem CID: 42649041

CALCULATED PROPERTIES

• Acid pKa: 15.359152
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2814176
• LogD (pH = 7.4): 3.281601
• Log P: 3.2816033
• Molar Refractivity: 86.9336 cm^3
• Polarizability: 33.850452 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds