ethyl N-(4-methyl-2-oxo-2H-chromen-7-yl)carbamate

• ChemBase ID: 189617
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: c12oc(=O)cc(c1ccc(c2)NC(=O)OCC)C
• Canonical SMILES: CCOC(=O)Nc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C13H13NO4/c1-3-17-13(16)14-9-4-5-10-8(2)6-12(15)18-11(10)7-9/h4-7H,3H2,1-2H3,(H,14,16)
• InChIKey: SGBODDRGQKZBFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(4-methyl-2-oxo-2H-chromen-7-yl)carbamate
• IUPAC Traditional name: ethyl N-(4-methyl-2-oxochromen-7-yl)carbamate

Database IDs

• PubChem SID: 164245527
• PubChem CID: 93864

CALCULATED PROPERTIES

• Acid pKa: 12.884656
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2965636
• LogD (pH = 7.4): 2.2965624
• Log P: 2.2965636
• Molar Refractivity: 67.0658 cm^3
• Polarizability: 24.981256 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds