2,3,5,6-tetramethyl-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]benzamide

• ChemBase ID: 694912
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)c1c(c(cc(c1C)C)C)C
• Canonical SMILES: O=C(c1c(C)c(C)cc(c1C)C)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C21H23N3O2/c1-12-11-13(2)15(4)19(14(12)3)21(26)22-10-9-18-23-17-8-6-5-7-16(17)20(25)24-18/h5-8,11H,9-10H2,1-4H3,(H,22,26)(H,23,24,25)
• InChIKey: CGWBTGSCTTVMDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetramethyl-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]benzamide
• IUPAC Traditional name: 2,3,5,6-tetramethyl-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide
• Synonyms: 2,3,5,6-tetramethyl-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.896274
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8097072
• LogD (pH = 7.4): 3.8119884
• Log P: 3.81303
• Molar Refractivity: 105.7281 cm^3
• Polarizability: 38.14631 Å^3
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.39
• LOG S: -3.79
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 4