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

• ChemBase ID: 221652
• Molecular Formular: C19H26N4O6
• Molecular Mass: 406.43294
• Monoisotopic Mass: 406.18523457
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)NCCO)C(C)C
• Canonical SMILES: OCCNC(=O)[C@H](C(C)C)NC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C19H26N4O6/c1-11(2)17(18(26)20-5-6-24)22-16(25)9-23-10-21-13-8-15(29-4)14(28-3)7-12(13)19(23)27/h7-8,10-11,17,24H,5-6,9H2,1-4H3,(H,20,26)(H,22,25)/t17-/m0/s1
• InChIKey: GFEUSMTWBMPWAF-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277562
• PubChem CID: 29147907

CALCULATED PROPERTIES

• Acid pKa: 11.7515545
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.8118474
• LogD (pH = 7.4): -0.8113573
• Log P: -0.8113337
• Molar Refractivity: 106.1113 cm^3
• Polarizability: 39.766373 Å^3
• Polar Surface Area: 129.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds