2-[(oxolan-2-ylmethyl)amino]-7-[4-(propan-2-yl)phenyl]-5,6,7,8-tetrahydroquinazolin-5-one

• ChemBase ID: 203064
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: c12c(nc(nc2)NCC2OCCC2)CC(CC1=O)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C1CC(Cc2c1cnc(n2)NCC1CCCO1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H27N3O2/c1-14(2)15-5-7-16(8-6-15)17-10-20-19(21(26)11-17)13-24-22(25-20)23-12-18-4-3-9-27-18/h5-8,13-14,17-18H,3-4,9-12H2,1-2H3,(H,23,24,25)
• InChIKey: XFUSOAFMRKRHNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258974
• PubChem CID: 3749400

CALCULATED PROPERTIES

• Acid pKa: 13.956061
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.467435
• LogD (pH = 7.4): 3.4675145
• Log P: 3.4675157
• Molar Refractivity: 107.7961 cm^3
• Polarizability: 40.578884 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds