(2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-3-methyl-N-(1,3-thiazol-2-yl)butanamide

• ChemBase ID: 221798
• Molecular Formular: C20H23N5O5S
• Molecular Mass: 445.49212
• Monoisotopic Mass: 445.14198986
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)Nc1nccs1)C(C)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)N[C@H](C(=O)Nc1nccs1)C(C)C
• InChI: InChI=1S/C20H23N5O5S/c1-11(2)17(18(27)24-20-21-5-6-31-20)23-16(26)9-25-10-22-13-8-15(30-4)14(29-3)7-12(13)19(25)28/h5-8,10-11,17H,9H2,1-4H3,(H,23,26)(H,21,24,27)/t17-/m0/s1
• InChIKey: SZLGLFOVEZRDMZ-KRWDZBQOSA-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-(1,3-thiazol-2-yl)butanamide
• IUPAC Traditional name: (2S)-2-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]-3-methyl-N-(1,3-thiazol-2-yl)butanamide

Database IDs

• PubChem SID: 164277708
• PubChem CID: 29148288

CALCULATED PROPERTIES

• Acid pKa: 10.510606
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.2388611
• LogD (pH = 7.4): 1.2390562
• Log P: 1.2393795
• Molar Refractivity: 116.0591 cm^3
• Polarizability: 42.85677 Å^3
• Polar Surface Area: 122.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds