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

• ChemBase ID: 221629
• Molecular Formular: C25H30N4O6
• Molecular Mass: 482.5289
• Monoisotopic Mass: 482.2165347
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)NCCc1ccc(cc1)O)C(C)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)N[C@H](C(=O)NCCc1ccc(cc1)O)C(C)C
• InChI: InChI=1S/C25H30N4O6/c1-15(2)23(24(32)26-10-9-16-5-7-17(30)8-6-16)28-22(31)13-29-14-27-19-12-21(35-4)20(34-3)11-18(19)25(29)33/h5-8,11-12,14-15,23,30H,9-10,13H2,1-4H3,(H,26,32)(H,28,31)/t23-/m0/s1
• InChIKey: NZNUESWBQPUJHN-QHCPKHFHSA-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]-3-methylbutanamide
• IUPAC Traditional name: (2S)-2-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]-N-[2-(4-hydroxyphenyl)ethyl]-3-methylbutanamide

Database IDs

• PubChem SID: 164277539
• PubChem CID: 29147853

CALCULATED PROPERTIES

• Acid pKa: 9.502417
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.5877811
• LogD (pH = 7.4): 1.5849355
• Log P: 1.5883373
• Molar Refractivity: 131.1675 cm^3
• Polarizability: 49.268772 Å^3
• Polar Surface Area: 129.56 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds