N-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 224586
• Molecular Formular: C18H15N3O4
• Molecular Mass: 337.3294
• Monoisotopic Mass: 337.10625598
• SMILES: c1(=O)n(cnc2c1cccc2)CCNC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C18H15N3O4/c22-17(12-5-6-15-16(9-12)25-11-24-15)19-7-8-21-10-20-14-4-2-1-3-13(14)18(21)23/h1-6,9-10H,7-8,11H2,(H,19,22)
• InChIKey: KMXXOVOHSTYNKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[2-(4-oxoquinazolin-3-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide

Database IDs

• PubChem SID: 164280496
• PubChem CID: 52905116

CALCULATED PROPERTIES

• Acid pKa: 14.602498
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4455218
• LogD (pH = 7.4): 1.4476612
• Log P: 1.4476886
• Molar Refractivity: 91.6271 cm^3
• Polarizability: 33.605003 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds