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

• ChemBase ID: 221549
• Molecular Formular: C22H23N3O6
• Molecular Mass: 425.43452
• Monoisotopic Mass: 425.15868547
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C22H23N3O6/c1-29-18-10-15-16(11-19(18)30-2)23-13-25(21(15)27)12-20(26)24-17(22(28)31-3)9-14-7-5-4-6-8-14/h4-8,10-11,13,17H,9,12H2,1-3H3,(H,24,26)/t17-/m0/s1
• InChIKey: POLKKJSFEYHWBA-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277459
• PubChem CID: 29147637

CALCULATED PROPERTIES

• Acid pKa: 11.532347
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3762462
• LogD (pH = 7.4): 1.3767252
• Log P: 1.37676
• Molar Refractivity: 113.4926 cm^3
• Polarizability: 42.704025 Å^3
• Polar Surface Area: 106.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds