2-(morpholin-4-ylmethyl)-3-(2-oxopropyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 233205
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: n1(c(nc2c(c1=O)cccc2)CN1CCOCC1)CC(=O)C
• Canonical SMILES: CC(=O)Cn1c(CN2CCOCC2)nc2c(c1=O)cccc2
• InChI: InChI=1S/C16H19N3O3/c1-12(20)10-19-15(11-18-6-8-22-9-7-18)17-14-5-3-2-4-13(14)16(19)21/h2-5H,6-11H2,1H3
• InChIKey: GMMTXJWMBCEGND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-ylmethyl)-3-(2-oxopropyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-(morpholin-4-ylmethyl)-3-(2-oxopropyl)quinazolin-4-one
• Synonyms: 2-(morpholin-4-ylmethyl)-3-(2-oxopropyl)quinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD04619533
• PubChem SID: 164289115
• PubChem CID: 2487613

CALCULATED PROPERTIES

• Acid pKa: 18.662346
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.47196105
• LogD (pH = 7.4): 0.4776504
• Log P: 0.47772345
• Molar Refractivity: 84.4258 cm^3
• Polarizability: 31.297197 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.191

Product Information

• Purity: 95%