N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(6-hydroxy-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase ID: 225943
• Molecular Formular: C19H17N3O5
• Molecular Mass: 367.35538
• Monoisotopic Mass: 367.11682066
• SMILES: n1(c(=O)c2c(nc1C)ccc(c2)O)CC(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cn1c(C)nc2c(c1=O)cc(cc2)O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H17N3O5/c1-11-21-15-4-3-13(23)7-14(15)19(25)22(11)9-18(24)20-8-12-2-5-16-17(6-12)27-10-26-16/h2-7,23H,8-10H2,1H3,(H,20,24)
• InChIKey: AWLGECXAIDPQNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(6-hydroxy-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(6-hydroxy-2-methyl-4-oxoquinazolin-3-yl)acetamide

Database IDs

• PubChem SID: 164281853
• PubChem CID: 71691941

CALCULATED PROPERTIES

• Acid pKa: 8.650602
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.92979074
• LogD (pH = 7.4): 0.9123967
• Log P: 0.9359746
• Molar Refractivity: 97.4505 cm^3
• Polarizability: 36.286232 Å^3
• Polar Surface Area: 100.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds