2-[(oxolan-2-ylmethyl)amino]-7-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroquinazolin-5-one

• ChemBase ID: 202918
• Molecular Formular: C22H27N3O5
• Molecular Mass: 413.46688
• Monoisotopic Mass: 413.19507098
• SMILES: c12c(nc(nc2)NCC2OCCC2)CC(c2cc(c(c(c2)OC)OC)OC)CC1=O
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1CC(=O)c2c(C1)nc(nc2)NCC1CCCO1
• InChI: InChI=1S/C22H27N3O5/c1-27-19-9-14(10-20(28-2)21(19)29-3)13-7-17-16(18(26)8-13)12-24-22(25-17)23-11-15-5-4-6-30-15/h9-10,12-13,15H,4-8,11H2,1-3H3,(H,23,24,25)
• InChIKey: ASKJYRFEUKZQKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(oxolan-2-ylmethyl)amino]-7-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroquinazolin-5-one
• IUPAC Traditional name: 2-[(oxolan-2-ylmethyl)amino]-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one

Database IDs

• PubChem SID: 164258828
• PubChem CID: 4639598

CALCULATED PROPERTIES

• Acid pKa: 13.954517
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.7494118
• LogD (pH = 7.4): 1.7494916
• Log P: 1.7494928
• Molar Refractivity: 112.9949 cm^3
• Polarizability: 42.73091 Å^3
• Polar Surface Area: 91.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds