(2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-N-(furan-2-ylmethyl)-3-methylbutanamide

• ChemBase ID: 221473
• Molecular Formular: C22H26N4O6
• Molecular Mass: 442.46504
• Monoisotopic Mass: 442.18523457
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)NCc1occc1)C(C)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)N[C@H](C(=O)NCc1ccco1)C(C)C
• InChI: InChI=1S/C22H26N4O6/c1-13(2)20(21(28)23-10-14-6-5-7-32-14)25-19(27)11-26-12-24-16-9-18(31-4)17(30-3)8-15(16)22(26)29/h5-9,12-13,20H,10-11H2,1-4H3,(H,23,28)(H,25,27)/t20-/m0/s1
• InChIKey: DGPWRPFHOPQCTG-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-N-(furan-2-ylmethyl)-3-methylbutanamide
• IUPAC Traditional name: (2S)-2-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]-N-(furan-2-ylmethyl)-3-methylbutanamide

Database IDs

• PubChem SID: 164277383
• PubChem CID: 29147433

CALCULATED PROPERTIES

• Acid pKa: 11.497288
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6629742
• LogD (pH = 7.4): 0.66345084
• Log P: 0.6634881
• Molar Refractivity: 116.8225 cm^3
• Polarizability: 43.73652 Å^3
• Polar Surface Area: 122.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds