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

• ChemBase ID: 203541
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: c12c(nc(nc2)NCC2OCCC2)CC(CC1=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C1CC(=O)c2c(C1)nc(nc2)NCC1CCCO1
• InChI: InChI=1S/C21H25N3O4/c1-26-19-6-5-13(10-20(19)27-2)14-8-17-16(18(25)9-14)12-23-21(24-17)22-11-15-4-3-7-28-15/h5-6,10,12,14-15H,3-4,7-9,11H2,1-2H3,(H,22,23,24)
• InChIKey: RKRQPQBKWSMWIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259451
• PubChem CID: 5122060

CALCULATED PROPERTIES

• Acid pKa: 13.95558
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.907083
• LogD (pH = 7.4): 1.9071629
• Log P: 1.907164
• Molar Refractivity: 106.5317 cm^3
• Polarizability: 40.19254 Å^3
• Polar Surface Area: 82.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds