N-(3-hydroxypropyl)-2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide

• ChemBase ID: 220258
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C16H19N3O4/c20-8-2-6-17-15(21)10-23-11-4-5-13-12(9-11)16(22)19-7-1-3-14(19)18-13/h4-5,9,20H,1-3,6-8,10H2,(H,17,21)
• InChIKey: YRAZWOSFCGRMEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)-2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide
• IUPAC Traditional name: N-(3-hydroxypropyl)-2-({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide

Database IDs

• PubChem SID: 164276168
• PubChem CID: 17572081

CALCULATED PROPERTIES

• Acid pKa: 14.368934
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6894945
• LogD (pH = 7.4): -0.66924196
• Log P: -0.66897726
• Molar Refractivity: 85.6063 cm^3
• Polarizability: 31.559692 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds