N-(2H-1,3-benzodioxol-5-ylmethyl)-3,4,5-trimethoxybenzamide

• ChemBase ID: 192451
• Molecular Formular: C18H19NO6
• Molecular Mass: 345.34656
• Monoisotopic Mass: 345.12123733
• SMILES: c1(c(cc(C(=O)NCc2cc3c(OCO3)cc2)cc1OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H19NO6/c1-21-15-7-12(8-16(22-2)17(15)23-3)18(20)19-9-11-4-5-13-14(6-11)25-10-24-13/h4-8H,9-10H2,1-3H3,(H,19,20)
• InChIKey: SVZHCHXKVDXTIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3,4,5-trimethoxybenzamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3,4,5-trimethoxybenzamide

Database IDs

• PubChem SID: 164248361
• PubChem CID: 1776584

CALCULATED PROPERTIES

• Acid pKa: 14.339172
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9222549
• LogD (pH = 7.4): 1.9222549
• Log P: 1.9222549
• Molar Refractivity: 89.8022 cm^3
• Polarizability: 34.669487 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds