2-(2,3-dimethoxyphenyl)-4-oxo-N-phenyl-3-propyl-1,2,3,4-tetrahydroquinazoline-1-carboxamide

• ChemBase ID: 192490
• Molecular Formular: C26H27N3O4
• Molecular Mass: 445.51028
• Monoisotopic Mass: 445.20015636
• SMILES: N1(C(N(C(=O)c2c1cccc2)CCC)c1c(c(OC)ccc1)OC)C(=O)Nc1ccccc1
• Canonical SMILES: CCCN1C(=O)c2ccccc2N(C1c1cccc(c1OC)OC)C(=O)Nc1ccccc1
• InChI: InChI=1S/C26H27N3O4/c1-4-17-28-24(20-14-10-16-22(32-2)23(20)33-3)29(21-15-9-8-13-19(21)25(28)30)26(31)27-18-11-6-5-7-12-18/h5-16,24H,4,17H2,1-3H3,(H,27,31)
• InChIKey: CTEXEUHERDPVHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dimethoxyphenyl)-4-oxo-N-phenyl-3-propyl-1,2,3,4-tetrahydroquinazoline-1-carboxamide
• IUPAC Traditional name: 2-(2,3-dimethoxyphenyl)-4-oxo-N-phenyl-3-propyl-2H-quinazoline-1-carboxamide

Database IDs

• PubChem SID: 164248400
• PubChem CID: 3617301

CALCULATED PROPERTIES

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.629441
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.7235274
• LogD (pH = 7.4): 4.7235036
• Log P: 4.723528
• Molar Refractivity: 127.6207 cm^3
• Polarizability: 48.177147 Å^3
• Polar Surface Area: 71.11 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds