2-chloro-N-{2-[(6-methylquinazolin-4-yl)oxy]pyridin-3-yl}acetamide

• ChemBase ID: 84576
• Molecular Formular: C16H13ClN4O2
• Molecular Mass: 328.75302
• Monoisotopic Mass: 328.07270336
• SMILES: O(c1ncnc2c1cc(cc2)C)c1c(cccn1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cccnc1Oc1ncnc2c1cc(C)cc2
• InChI: InChI=1S/C16H13ClN4O2/c1-10-4-5-12-11(7-10)15(20-9-19-12)23-16-13(3-2-6-18-16)21-14(22)8-17/h2-7,9H,8H2,1H3,(H,21,22)
• InChIKey: FVOFOUNUDDVHSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{2-[(6-methylquinazolin-4-yl)oxy]pyridin-3-yl}acetamide
• IUPAC Traditional name: 2-chloro-N-{2-[(6-methylquinazolin-4-yl)oxy]pyridin-3-yl}acetamide
• Synonyms: N1-{2-[(6-methylquinazolin-4-yl)oxy]-3-pyridyl}-2-chloroacetamide

Database IDs

• MDL Number: MFCD00831650
• PubChem SID: 162071692
• PubChem CID: 2782234

CALCULATED PROPERTIES

• Acid pKa: 11.053465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1849663
• LogD (pH = 7.4): 3.184975
• Log P: 3.185068
• Molar Refractivity: 88.1688 cm^3
• Polarizability: 33.96023 Å^3
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true