(2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-2,3-dihydro-1-benzofuran-6-yl N,N-dimethylcarbamate

• ChemBase ID: 201632
• Molecular Formular: C17H14N2O4
• Molecular Mass: 310.30406
• Monoisotopic Mass: 310.09535694
• SMILES: C\1(=C\c2cnccc2)/C(=O)c2c(O1)cc(OC(=O)N(C)C)cc2
• Canonical SMILES: O=C(N(C)C)Oc1ccc2c(c1)O/C(=C\c1cccnc1)/C2=O
• InChI: InChI=1S/C17H14N2O4/c1-19(2)17(21)22-12-5-6-13-14(9-12)23-15(16(13)20)8-11-4-3-7-18-10-11/h3-10H,1-2H3/b15-8-
• InChIKey: BDPCBCSWXVZBQF-NVNXTCNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-2,3-dihydro-1-benzofuran-6-yl N,N-dimethylcarbamate
• IUPAC Traditional name: (2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl N,N-dimethylcarbamate

Database IDs

• PubChem SID: 164257542
• PubChem CID: 1761220

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6518222
• LogD (pH = 7.4): 1.7049373
• Log P: 1.7056694
• Molar Refractivity: 84.4919 cm^3
• Polarizability: 31.79439 Å^3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds