(2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-3-methyl-N-(2-phenylethyl)butanamide

• ChemBase ID: 221433
• Molecular Formular: C25H30N4O5
• Molecular Mass: 466.5295
• Monoisotopic Mass: 466.22162008
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)NCCc1ccccc1)C(C)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)N[C@H](C(=O)NCCc1ccccc1)C(C)C
• InChI: InChI=1S/C25H30N4O5/c1-16(2)23(24(31)26-11-10-17-8-6-5-7-9-17)28-22(30)14-29-15-27-19-13-21(34-4)20(33-3)12-18(19)25(29)32/h5-9,12-13,15-16,23H,10-11,14H2,1-4H3,(H,26,31)(H,28,30)/t23-/m0/s1
• InChIKey: UQCFSAHFZOYLNO-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277343
• PubChem CID: 29147352

CALCULATED PROPERTIES

• Acid pKa: 11.967278
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.891389
• LogD (pH = 7.4): 1.8918858
• Log P: 1.8919027
• Molar Refractivity: 129.1866 cm^3
• Polarizability: 48.63479 Å^3
• Polar Surface Area: 109.33 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds