N-(2-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}phenyl)-3,4,5-trimethoxybenzamide

• ChemBase ID: 221778
• Molecular Formular: C27H30N2O7
• Molecular Mass: 494.5363
• Monoisotopic Mass: 494.20530131
• SMILES: c1(c(NC(=O)c2cc(c(c(c2)OC)OC)OC)cccc1)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)c1ccccc1NC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C27H30N2O7/c1-32-21-11-10-17(14-22(21)33-2)12-13-28-27(31)19-8-6-7-9-20(19)29-26(30)18-15-23(34-3)25(36-5)24(16-18)35-4/h6-11,14-16H,12-13H2,1-5H3,(H,28,31)(H,29,30)
• InChIKey: FCIBOKOZTHETRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}phenyl)-3,4,5-trimethoxybenzamide
• IUPAC Traditional name: N-(2-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}phenyl)-3,4,5-trimethoxybenzamide

Database IDs

• PubChem SID: 164277688
• PubChem CID: 4094581

CALCULATED PROPERTIES

• Acid pKa: 10.484854
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 4.0142207
• LogD (pH = 7.4): 4.0138855
• Log P: 4.014225
• Molar Refractivity: 137.2502 cm^3
• Polarizability: 51.665398 Å^3
• Polar Surface Area: 104.35 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds