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

• ChemBase ID: 221527
• 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)Nc1cc(O)ccc1)C(C)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)N[C@H](C(=O)Nc1cccc(c1)O)C(C)C
• InChI: InChI=1S/C23H26N4O6/c1-13(2)21(22(30)25-14-6-5-7-15(28)8-14)26-20(29)11-27-12-24-17-10-19(33-4)18(32-3)9-16(17)23(27)31/h5-10,12-13,21,28H,11H2,1-4H3,(H,25,30)(H,26,29)/t21-/m0/s1
• InChIKey: BGQDGLPZNJHFTQ-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277437
• PubChem CID: 29147569

CALCULATED PROPERTIES

• Acid pKa: 9.232099
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.5921782
• LogD (pH = 7.4): 1.5864601
• Log P: 1.5927714
• Molar Refractivity: 123.3583 cm^3
• Polarizability: 45.594387 Å^3
• Polar Surface Area: 129.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds