N-(7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl)-3,4-dimethoxybenzamide

• ChemBase ID: 198536
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: c12c(nc(NC(=O)c3cc(c(cc3)OC)OC)nc2)CC(CC1=O)(C)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)Nc1ncc2c(n1)CC(CC2=O)(C)C
• InChI: InChI=1S/C19H21N3O4/c1-19(2)8-13-12(14(23)9-19)10-20-18(21-13)22-17(24)11-5-6-15(25-3)16(7-11)26-4/h5-7,10H,8-9H2,1-4H3,(H,20,21,22,24)
• InChIKey: UDLCSXLSCKUNLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl)-3,4-dimethoxybenzamide
• IUPAC Traditional name: N-(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)-3,4-dimethoxybenzamide

Database IDs

• PubChem SID: 164254446
• PubChem CID: 1802654

CALCULATED PROPERTIES

• Acid pKa: 9.533273
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2738864
• LogD (pH = 7.4): 2.2709002
• Log P: 2.2739248
• Molar Refractivity: 97.9968 cm^3
• Polarizability: 36.596706 Å^3
• Polar Surface Area: 90.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds