(2Z)-3-(2H-1,3-benzodioxol-5-yl)-N-(2-hydroxyethyl)-2-(phenylformamido)prop-2-enamide

• ChemBase ID: 186403
• Molecular Formular: C19H18N2O5
• Molecular Mass: 354.35662
• Monoisotopic Mass: 354.12157169
• SMILES: C(=C\c1cc2c(OCO2)cc1)(\NC(=O)c1ccccc1)/C(=O)NCCO
• Canonical SMILES: OCCNC(=O)/C(=C/c1ccc2c(c1)OCO2)/NC(=O)c1ccccc1
• InChI: InChI=1S/C19H18N2O5/c22-9-8-20-19(24)15(21-18(23)14-4-2-1-3-5-14)10-13-6-7-16-17(11-13)26-12-25-16/h1-7,10-11,22H,8-9,12H2,(H,20,24)(H,21,23)/b15-10-
• InChIKey: NVZKZKYPLBMRCD-GDNBJRDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-(2H-1,3-benzodioxol-5-yl)-N-(2-hydroxyethyl)-2-(phenylformamido)prop-2-enamide
• IUPAC Traditional name: (2Z)-3-(2H-1,3-benzodioxol-5-yl)-N-(2-hydroxyethyl)-2-(phenylformamido)prop-2-enamide

Database IDs

• PubChem SID: 164242313
• PubChem CID: 5816916

CALCULATED PROPERTIES

• Acid pKa: 13.227832
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0031296
• LogD (pH = 7.4): 1.0031329
• Log P: 1.0031337
• Molar Refractivity: 95.5772 cm^3
• Polarizability: 36.116215 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds