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

• ChemBase ID: 224756
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(C(=O)c2c(NC1c1ccc(cc1)OC)cccc2)CC(=O)NCC(C)C
• Canonical SMILES: COc1ccc(cc1)C1Nc2ccccc2C(=O)N1CC(=O)NCC(C)C
• InChI: InChI=1S/C21H25N3O3/c1-14(2)12-22-19(25)13-24-20(15-8-10-16(27-3)11-9-15)23-18-7-5-4-6-17(18)21(24)26/h4-11,14,20,23H,12-13H2,1-3H3,(H,22,25)
• InChIKey: VWFFUBRQCSVWFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280666
• PubChem CID: 52994376

CALCULATED PROPERTIES

• Acid pKa: 12.422987
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2541912
• LogD (pH = 7.4): 3.2541873
• Log P: 3.2541914
• Molar Refractivity: 105.5157 cm^3
• Polarizability: 39.7782 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds