ethyl 6-amino-5-cyano-4-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-4H-pyran-3-carboxylate

• ChemBase ID: 83149
• Molecular Formular: C18H18N2O4
• Molecular Mass: 326.34652
• Monoisotopic Mass: 326.12665707
• SMILES: O1C(=C(C(c2ccc3c(c2)CCO3)C(=C1C)C(=O)OCC)C#N)N
• Canonical SMILES: CCOC(=O)C1=C(C)OC(=C(C1c1ccc2c(c1)CCO2)C#N)N
• InChI: InChI=1S/C18H18N2O4/c1-3-22-18(21)15-10(2)24-17(20)13(9-19)16(15)12-4-5-14-11(8-12)6-7-23-14/h4-5,8,16H,3,6-7,20H2,1-2H3
• InChIKey: KWELIDBQDROCMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-amino-5-cyano-4-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-4H-pyran-3-carboxylate
• IUPAC Traditional name: ethyl 6-amino-5-cyano-4-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-4H-pyran-3-carboxylate
• Synonyms: Ethyl 6-amino-5-cyano-4-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-4H-pyran-3-carboxylate

Database IDs

• CAS Number: 368870-00-2
• MDL Number: MFCD03407305
• PubChem SID: 162070268
• PubChem CID: 2779718

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8457257
• LogD (pH = 7.4): 1.8459103
• Log P: 1.8459126
• Molar Refractivity: 99.0076 cm^3
• Polarizability: 33.54356 Å^3
• Polar Surface Area: 94.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true