2-{[12-oxo-1-(prop-2-en-1-yl)-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl]oxy}acetic acid

• ChemBase ID: 221539
• Molecular Formular: C18H20N2O4
• Molecular Mass: 328.3624
• Monoisotopic Mass: 328.14230713
• SMILES: c1(=O)n2c(nc3c1c(c(OCC(=O)O)cc3)CC=C)CCCCC2
• Canonical SMILES: C=CCc1c(OCC(=O)O)ccc2c1c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C18H20N2O4/c1-2-6-12-14(24-11-16(21)22)9-8-13-17(12)18(23)20-10-5-3-4-7-15(20)19-13/h2,8-9H,1,3-7,10-11H2,(H,21,22)
• InChIKey: XWPMGIDGJMJNTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[12-oxo-1-(prop-2-en-1-yl)-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl]oxy}acetic acid
• IUPAC Traditional name: {[12-oxo-1-(prop-2-en-1-yl)-6H,7H,8H,9H,10H-azepino[2,1-b]quinazolin-2-yl]oxy}acetic acid

Database IDs

• PubChem SID: 164277449
• PubChem CID: 29147602

CALCULATED PROPERTIES

• Acid pKa: 3.0010424
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.37255087
• LogD (pH = 7.4): -0.8871128
• Log P: 1.699108
• Molar Refractivity: 91.219 cm^3
• Polarizability: 33.644043 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds