2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

• ChemBase ID: 74560
• Molecular Formular: C18H18N2O4
• Molecular Mass: 326.34652
• Monoisotopic Mass: 326.12665707
• SMILES: O1C2=C(C(c3cc(c(cc3)OC)OC)C(=C1N)C#N)C(=O)CCC2
• Canonical SMILES: N#CC1=C(N)OC2=C(C1c1ccc(c(c1)OC)OC)C(=O)CCC2
• InChI: InChI=1S/C18H18N2O4/c1-22-13-7-6-10(8-15(13)23-2)16-11(9-19)18(20)24-14-5-3-4-12(21)17(14)16/h6-8,16H,3-5,20H2,1-2H3
• InChIKey: CSSXJVCMPZLGJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
• Synonyms: 2-Amino-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro2H-chromene-3-carbonitrile

Database IDs

• MDL Number: MFCD00245039
• PubChem SID: 162039479
• PubChem CID: 2737667

CALCULATED PROPERTIES

• Acid pKa: 19.41059
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5565882
• LogD (pH = 7.4): 1.5567052
• Log P: 1.5567067
• Molar Refractivity: 98.9423 cm^3
• Polarizability: 33.605713 Å^3
• Polar Surface Area: 94.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true