N-(3-hydroxypropyl)-2,3-dimethoxy-11-oxo-11H-pyrido[2,1-b]quinazoline-8-carboxamide

• ChemBase ID: 219848
• Molecular Formular: C18H19N3O5
• Molecular Mass: 357.36056
• Monoisotopic Mass: 357.13247072
• SMILES: n12c(=O)c3c(nc1ccc(c2)C(=O)NCCCO)cc(c(c3)OC)OC
• Canonical SMILES: OCCCNC(=O)c1ccc2n(c1)c(=O)c1c(n2)cc(c(c1)OC)OC
• InChI: InChI=1S/C18H19N3O5/c1-25-14-8-12-13(9-15(14)26-2)20-16-5-4-11(10-21(16)18(12)24)17(23)19-6-3-7-22/h4-5,8-10,22H,3,6-7H2,1-2H3,(H,19,23)
• InChIKey: NXKHKQAPGIOHLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)-2,3-dimethoxy-11-oxo-11H-pyrido[2,1-b]quinazoline-8-carboxamide
• IUPAC Traditional name: N-(3-hydroxypropyl)-2,3-dimethoxy-11-oxopyrido[2,1-b]quinazoline-8-carboxamide

Database IDs

• PubChem SID: 164275758
• PubChem CID: 17571730

CALCULATED PROPERTIES

• Acid pKa: 14.471734
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.2735318
• LogD (pH = 7.4): -0.27311215
• Log P: -0.27310675
• Molar Refractivity: 97.7715 cm^3
• Polarizability: 35.440895 Å^3
• Polar Surface Area: 100.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds