3,6-dimethyl-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase ID: 470839
• Molecular Formular: C21H19N3O3
• Molecular Mass: 361.39386
• Monoisotopic Mass: 361.14264148
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NCCc1[nH]c(=O)c2c(n1)cccc2
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C21H19N3O3/c1-12-7-8-14-13(2)19(27-17(14)11-12)21(26)22-10-9-18-23-16-6-4-3-5-15(16)20(25)24-18/h3-8,11H,9-10H2,1-2H3,(H,22,26)(H,23,24,25)
• InChIKey: ZSPDBNKTKQFASF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 3,6-dimethyl-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]-1-benzofuran-2-carboxamide
• Synonyms: 3,6-dimethyl-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.896271
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8619893
• LogD (pH = 7.4): 2.8642702
• Log P: 2.8653116
• Molar Refractivity: 104.3643 cm^3
• Polarizability: 39.0004 Å^3
• Polar Surface Area: 83.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.34
• LOG S: -3.83
• Polar Surface Area: 87.99 Å^2
• Rotatable Bonds: 4