4-[6-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)hexanamido]benzamide

• ChemBase ID: 222459
• Molecular Formular: C21H22N4O4
• Molecular Mass: 394.42378
• Monoisotopic Mass: 394.1641052
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCCCCC(=O)Nc1ccc(C(=O)N)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N)CCCCCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C21H22N4O4/c22-19(27)14-9-11-15(12-10-14)23-18(26)8-2-1-5-13-25-20(28)16-6-3-4-7-17(16)24-21(25)29/h3-4,6-7,9-12H,1-2,5,8,13H2,(H2,22,27)(H,23,26)(H,24,29)
• InChIKey: XNHUHPYUUVTPHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)hexanamido]benzamide
• IUPAC Traditional name: 4-[6-(2,4-dioxo-1H-quinazolin-3-yl)hexanamido]benzamide

Database IDs

• PubChem SID: 164278369
• PubChem CID: 39378113

CALCULATED PROPERTIES

• Acid pKa: 11.426005
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.7983599
• LogD (pH = 7.4): 2.7983217
• Log P: 2.7983603
• Molar Refractivity: 110.7695 cm^3
• Polarizability: 40.185287 Å^3
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds