N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase ID: 219186
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)Cn2cnc3c(c2=O)cccc3)ccc1OC
• InChI: InChI=1S/C20H21N3O4/c1-26-17-8-7-14(11-18(17)27-2)9-10-21-19(24)12-23-13-22-16-6-4-3-5-15(16)20(23)25/h3-8,11,13H,9-10,12H2,1-2H3,(H,21,24)
• InChIKey: VMSKHIYVHOZDIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-oxoquinazolin-3-yl)acetamide

Database IDs

• PubChem SID: 164275096
• PubChem CID: 2550055

CALCULATED PROPERTIES

• Acid pKa: 14.816465
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.539789
• LogD (pH = 7.4): 1.540912
• Log P: 1.5409265
• Molar Refractivity: 102.8936 cm^3
• Polarizability: 38.20532 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds