N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)acetamide

• ChemBase ID: 218959
• Molecular Formular: C20H21N3O5
• Molecular Mass: 383.39784
• Monoisotopic Mass: 383.14812079
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)Cn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C20H21N3O5/c1-27-16-8-7-13(11-17(16)28-2)9-10-21-18(24)12-23-19(25)14-5-3-4-6-15(14)22-20(23)26/h3-8,11H,9-10,12H2,1-2H3,(H,21,24)(H,22,26)
• InChIKey: GFPWFOMZDNXQEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)acetamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,4-dioxo-1H-quinazolin-3-yl)acetamide

Database IDs

• PubChem SID: 164274869
• PubChem CID: 4082418

CALCULATED PROPERTIES

• Acid pKa: 11.389296
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2131317
• LogD (pH = 7.4): 2.21309
• Log P: 2.2131321
• Molar Refractivity: 103.7703 cm^3
• Polarizability: 38.727577 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds