methyl 2-[2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)acetamido]benzoate

• ChemBase ID: 210966
• Molecular Formular: C18H15N3O5
• Molecular Mass: 353.3288
• Monoisotopic Mass: 353.1011706
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CC(=O)Nc1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)Cn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C18H15N3O5/c1-26-17(24)12-7-3-5-9-14(12)19-15(22)10-21-16(23)11-6-2-4-8-13(11)20-18(21)25/h2-9H,10H2,1H3,(H,19,22)(H,20,25)
• InChIKey: IVKMRYXHUMBJMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)acetamido]benzoate
• IUPAC Traditional name: methyl 2-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetamido]benzoate

Database IDs

• PubChem SID: 164266876
• PubChem CID: 4837229

CALCULATED PROPERTIES

• Acid pKa: 10.886829
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.186384
• LogD (pH = 7.4): 3.1862473
• Log P: 3.1863859
• Molar Refractivity: 95.06 cm^3
• Polarizability: 34.44924 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds