2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-[(2S)-4-(methylsulfanyl)-1-(morpholin-4-yl)-1-oxobutan-2-yl]acetamide

• ChemBase ID: 222020
• Molecular Formular: C21H28N4O6S
• Molecular Mass: 464.53522
• Monoisotopic Mass: 464.17295564
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)N1CCOCC1)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCOCC1)NC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C21H28N4O6S/c1-29-17-10-14-16(11-18(17)30-2)22-13-25(20(14)27)12-19(26)23-15(4-9-32-3)21(28)24-5-7-31-8-6-24/h10-11,13,15H,4-9,12H2,1-3H3,(H,23,26)/t15-/m0/s1
• InChIKey: FCJMWZBWKYDADH-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-[(2S)-4-(methylsulfanyl)-1-(morpholin-4-yl)-1-oxobutan-2-yl]acetamide
• IUPAC Traditional name: 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[(2S)-4-(methylsulfanyl)-1-(morpholin-4-yl)-1-oxobutan-2-yl]acetamide

Database IDs

• PubChem SID: 164277930
• PubChem CID: 39377556

CALCULATED PROPERTIES

• Acid pKa: 11.822065
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.3526366
• LogD (pH = 7.4): -0.35214394
• Log P: -0.3521229
• Molar Refractivity: 121.8833 cm^3
• Polarizability: 45.842823 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds