2-(3-methoxy-4-propoxyphenyl)-3-propyl-1,2,3,4-tetrahydroquinazolin-4-one

• ChemBase ID: 194491
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: N1(C(=O)c2c(NC1c1cc(c(cc1)OCCC)OC)cccc2)CCC
• Canonical SMILES: CCCN1C(Nc2c(C1=O)cccc2)c1ccc(c(c1)OC)OCCC
• InChI: InChI=1S/C21H26N2O3/c1-4-12-23-20(22-17-9-7-6-8-16(17)21(23)24)15-10-11-18(26-13-5-2)19(14-15)25-3/h6-11,14,20,22H,4-5,12-13H2,1-3H3
• InChIKey: CTLBVKYRKDSTDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250401
• PubChem CID: 3732828

CALCULATED PROPERTIES

• Acid pKa: 12.452507
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.716161
• LogD (pH = 7.4): 4.716157
• Log P: 4.716161
• Molar Refractivity: 103.9764 cm^3
• Polarizability: 39.243168 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds