2-(2,4-dimethoxyphenyl)-3-propyl-1,2,3,4-tetrahydroquinazolin-4-one

• ChemBase ID: 194208
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: C1(N(C(=O)c2c(N1)cccc2)CCC)c1c(cc(cc1)OC)OC
• Canonical SMILES: CCCN1C(Nc2c(C1=O)cccc2)c1ccc(cc1OC)OC
• InChI: InChI=1S/C19H22N2O3/c1-4-11-21-18(15-10-9-13(23-2)12-17(15)24-3)20-16-8-6-5-7-14(16)19(21)22/h5-10,12,18,20H,4,11H2,1-3H3
• InChIKey: LPYJMGCDGWUASB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250118
• PubChem CID: 649192

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8368304
• LogD (pH = 7.4): 3.8368256
• Log P: 3.8368304
• Molar Refractivity: 94.7038 cm^3
• Polarizability: 35.559887 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.343252

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds