3-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase ID: 222253
• Molecular Formular: C18H18N2O4
• Molecular Mass: 326.34652
• Monoisotopic Mass: 326.12665707
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C18H18N2O4/c1-23-15-8-7-12(11-16(15)24-2)9-10-20-17(21)13-5-3-4-6-14(13)19-18(20)22/h3-8,11H,9-10H2,1-2H3,(H,19,22)
• InChIKey: YIMCEDOEVLPKJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-1H-quinazoline-2,4-dione

Database IDs

• PubChem SID: 164278163
• PubChem CID: 3297405

CALCULATED PROPERTIES

• Acid pKa: 11.427873
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.318415
• LogD (pH = 7.4): 3.3183768
• Log P: 3.3184154
• Molar Refractivity: 90.9668 cm^3
• Polarizability: 33.800606 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds