3,4,5-trimethoxy-N-(5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl)benzamide

• ChemBase ID: 199684
• Molecular Formular: C18H19N3O5
• Molecular Mass: 357.36056
• Monoisotopic Mass: 357.13247072
• SMILES: c1(NC(=O)c2cc(c(c(c2)OC)OC)OC)nc2c(cn1)C(=O)CCC2
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Nc1ncc2c(n1)CCCC2=O
• InChI: InChI=1S/C18H19N3O5/c1-24-14-7-10(8-15(25-2)16(14)26-3)17(23)21-18-19-9-11-12(20-18)5-4-6-13(11)22/h7-9H,4-6H2,1-3H3,(H,19,20,21,23)
• InChIKey: KWTHLUREMITXBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trimethoxy-N-(5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl)benzamide
• IUPAC Traditional name: 3,4,5-trimethoxy-N-(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)benzamide

Database IDs

• PubChem SID: 164255594
• PubChem CID: 1804359

CALCULATED PROPERTIES

• Acid pKa: 9.407148
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.5291362
• LogD (pH = 7.4): 1.525149
• Log P: 1.5291873
• Molar Refractivity: 95.4363 cm^3
• Polarizability: 35.476334 Å^3
• Polar Surface Area: 99.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds