methyl 3-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]propanoate

• ChemBase ID: 221838
• Molecular Formular: C16H19N3O6
• Molecular Mass: 349.33856
• Monoisotopic Mass: 349.12738534
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C16H19N3O6/c1-23-12-6-10-11(7-13(12)24-2)18-9-19(16(10)22)8-14(20)17-5-4-15(21)25-3/h6-7,9H,4-5,8H2,1-3H3,(H,17,20)
• InChIKey: XXWQJKIQZABPFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]propanoate
• IUPAC Traditional name: methyl 3-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]propanoate

Database IDs

• PubChem SID: 164277748
• PubChem CID: 29148400

CALCULATED PROPERTIES

• Acid pKa: 14.417455
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.61183125
• LogD (pH = 7.4): -0.6113243
• Log P: -0.6113178
• Molar Refractivity: 89.0791 cm^3
• Polarizability: 33.200798 Å^3
• Polar Surface Area: 106.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds