N-[2-(4-methoxyphenyl)ethyl]-2-[4-oxo-2-(propan-2-yl)-1,2,3,4-tetrahydroquinazolin-3-yl]acetamide

• ChemBase ID: 227390
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1(C(=O)c2c(NC1C(C)C)cccc2)CC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CN1C(Nc2c(C1=O)cccc2)C(C)C
• InChI: InChI=1S/C22H27N3O3/c1-15(2)21-24-19-7-5-4-6-18(19)22(27)25(21)14-20(26)23-13-12-16-8-10-17(28-3)11-9-16/h4-11,15,21,24H,12-14H2,1-3H3,(H,23,26)
• InChIKey: RNEROPFFCATWMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)ethyl]-2-[4-oxo-2-(propan-2-yl)-1,2,3,4-tetrahydroquinazolin-3-yl]acetamide
• IUPAC Traditional name: 2-(2-isopropyl-4-oxo-1,2-dihydroquinazolin-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide

Database IDs

• PubChem SID: 164283300
• PubChem CID: 71754519

CALCULATED PROPERTIES

• Acid pKa: 13.700357
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4284844
• LogD (pH = 7.4): 3.4285016
• Log P: 3.4285018
• Molar Refractivity: 110.3259 cm^3
• Polarizability: 41.623306 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds