N-[(cyclopropylcarbamoyl)methyl]-2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase ID: 221575
• Molecular Formular: C17H20N4O5
• Molecular Mass: 360.3645
• Monoisotopic Mass: 360.14336976
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCC(=O)NC1CC1
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)NCC(=O)NC1CC1
• InChI: InChI=1S/C17H20N4O5/c1-25-13-5-11-12(6-14(13)26-2)19-9-21(17(11)24)8-16(23)18-7-15(22)20-10-3-4-10/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,18,23)(H,20,22)
• InChIKey: WQBSEQPLOIDRCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277485
• PubChem CID: 29147708

CALCULATED PROPERTIES

• Acid pKa: 11.8713045
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1124402
• LogD (pH = 7.4): -1.1119461
• Log P: -1.1119266
• Molar Refractivity: 93.5407 cm^3
• Polarizability: 34.73288 Å^3
• Polar Surface Area: 109.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds