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

• ChemBase ID: 221350
• Molecular Formular: C15H19N3O5
• Molecular Mass: 321.32846
• Monoisotopic Mass: 321.13247072
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](CO)C
• Canonical SMILES: OC[C@@H](NC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC)C
• InChI: InChI=1S/C15H19N3O5/c1-9(7-19)17-14(20)6-18-8-16-11-5-13(23-3)12(22-2)4-10(11)15(18)21/h4-5,8-9,19H,6-7H2,1-3H3,(H,17,20)/t9-/m0/s1
• InChIKey: ASPWXMLWNQWVIN-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277260
• PubChem CID: 29147137

CALCULATED PROPERTIES

• Acid pKa: 14.22485
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.74624836
• LogD (pH = 7.4): -0.7457414
• Log P: -0.7457349
• Molar Refractivity: 84.2371 cm^3
• Polarizability: 31.168465 Å^3
• Polar Surface Area: 100.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds