2-(3-ethoxy-4-hydroxyphenyl)-3-propyl-1,2,3,4-tetrahydroquinazolin-4-one

• ChemBase ID: 194373
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: N1(C(=O)c2c(NC1c1cc(c(cc1)O)OCC)cccc2)CCC
• Canonical SMILES: CCCN1C(Nc2c(C1=O)cccc2)c1ccc(c(c1)OCC)O
• InChI: InChI=1S/C19H22N2O3/c1-3-11-21-18(13-9-10-16(22)17(12-13)24-4-2)20-15-8-6-5-7-14(15)19(21)23/h5-10,12,18,20,22H,3-4,11H2,1-2H3
• InChIKey: IFDHPVUYHKWBBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-ethoxy-4-hydroxyphenyl)-3-propyl-1,2,3,4-tetrahydroquinazolin-4-one
• IUPAC Traditional name: 2-(3-ethoxy-4-hydroxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one

Database IDs

• PubChem SID: 164250283
• PubChem CID: 2887735

CALCULATED PROPERTIES

• Acid pKa: 9.892299
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.0477266
• LogD (pH = 7.4): 4.046358
• Log P: 4.0477443
• Molar Refractivity: 94.9701 cm^3
• Polarizability: 35.489475 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds