7,7-dimethyl-2-[(3-oxo-1,3-dihydro-2-benzofuran-1-yl)amino]-5,6,7,8-tetrahydroquinazolin-5-one

• ChemBase ID: 195621
• Molecular Formular: C18H17N3O3
• Molecular Mass: 323.34588
• Monoisotopic Mass: 323.12699142
• SMILES: C1(OC(=O)c2c1cccc2)Nc1nc2c(C(=O)CC(C2)(C)C)cn1
• Canonical SMILES: O=C1CC(C)(C)Cc2c1cnc(n2)NC1OC(=O)c2c1cccc2
• InChI: InChI=1S/C18H17N3O3/c1-18(2)7-13-12(14(22)8-18)9-19-17(20-13)21-15-10-5-3-4-6-11(10)16(23)24-15/h3-6,9,15H,7-8H2,1-2H3,(H,19,20,21)
• InChIKey: XHPXPXILPKKVCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7-dimethyl-2-[(3-oxo-1,3-dihydro-2-benzofuran-1-yl)amino]-5,6,7,8-tetrahydroquinazolin-5-one
• IUPAC Traditional name: 7,7-dimethyl-2-[(3-oxo-1H-2-benzofuran-1-yl)amino]-6,8-dihydroquinazolin-5-one

Database IDs

• PubChem SID: 164251531
• PubChem CID: 4361908

CALCULATED PROPERTIES

• Acid pKa: 12.369663
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6524637
• LogD (pH = 7.4): 2.6524594
• Log P: 2.652464
• Molar Refractivity: 89.1372 cm^3
• Polarizability: 33.34407 Å^3
• Polar Surface Area: 81.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds