(2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-N-[2-(4-hydroxyphenyl)ethyl]propanamide

• ChemBase ID: 221799
• Molecular Formular: C23H26N4O6
• Molecular Mass: 454.47574
• Monoisotopic Mass: 454.18523457
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)NCCc1ccc(cc1)O)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)N[C@H](C(=O)NCCc1ccc(cc1)O)C
• InChI: InChI=1S/C23H26N4O6/c1-14(22(30)24-9-8-15-4-6-16(28)7-5-15)26-21(29)12-27-13-25-18-11-20(33-3)19(32-2)10-17(18)23(27)31/h4-7,10-11,13-14,28H,8-9,12H2,1-3H3,(H,24,30)(H,26,29)/t14-/m0/s1
• InChIKey: ATCFXBYOEFBRMD-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277709
• PubChem CID: 29148290

CALCULATED PROPERTIES

• Acid pKa: 9.502319
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.7002858
• LogD (pH = 7.4): 0.6974396
• Log P: 0.7008421
• Molar Refractivity: 122.1719 cm^3
• Polarizability: 45.60451 Å^3
• Polar Surface Area: 129.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds