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

• ChemBase ID: 224749
• Molecular Formular: C26H27N3O4
• Molecular Mass: 445.51028
• Monoisotopic Mass: 445.20015636
• SMILES: N1(C(=O)c2c(NC1c1ccc(cc1)OC)cccc2)CC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CN1C(Nc2c(C1=O)cccc2)c1ccc(cc1)OC
• InChI: InChI=1S/C26H27N3O4/c1-32-20-11-7-18(8-12-20)15-16-27-24(30)17-29-25(19-9-13-21(33-2)14-10-19)28-23-6-4-3-5-22(23)26(29)31/h3-14,25,28H,15-17H2,1-2H3,(H,27,30)
• InChIKey: WCNYTKMTUZDOOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280659
• PubChem CID: 52994372

CALCULATED PROPERTIES

• Acid pKa: 12.422766
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8653512
• LogD (pH = 7.4): 3.8653471
• Log P: 3.8653512
• Molar Refractivity: 127.6023 cm^3
• Polarizability: 48.20488 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds