(2E)-N-[1-(3,4-dihydro-1H-2-benzopyran-1-yl)ethyl]-3-phenylprop-2-enamide

• ChemBase ID: 184160
• Molecular Formular: C20H21NO2
• Molecular Mass: 307.38624
• Monoisotopic Mass: 307.15722892
• SMILES: C1(c2c(CCO1)cccc2)C(NC(=O)/C=C/c1ccccc1)C
• Canonical SMILES: O=C(NC(C1OCCc2c1cccc2)C)/C=C/c1ccccc1
• InChI: InChI=1S/C20H21NO2/c1-15(20-18-10-6-5-9-17(18)13-14-23-20)21-19(22)12-11-16-7-3-2-4-8-16/h2-12,15,20H,13-14H2,1H3,(H,21,22)/b12-11+
• InChIKey: KBEHEPIHIKNOCU-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-[1-(3,4-dihydro-1H-2-benzopyran-1-yl)ethyl]-3-phenylprop-2-enamide
• IUPAC Traditional name: (2E)-N-[1-(3,4-dihydro-1H-2-benzopyran-1-yl)ethyl]-3-phenylprop-2-enamide

Database IDs

• PubChem SID: 164240070
• PubChem CID: 5917903

CALCULATED PROPERTIES

• Acid pKa: 15.683905
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.746521
• LogD (pH = 7.4): 3.7465477
• Log P: 3.746548
• Molar Refractivity: 92.8335 cm^3
• Polarizability: 35.592297 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds