6,7-dimethoxy-3-(oxolan-2-ylmethyl)-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase ID: 222547
• Molecular Formular: C15H18N2O5
• Molecular Mass: 306.31382
• Monoisotopic Mass: 306.12157169
• SMILES: n1(c(=O)c2c([nH]c1=O)cc(c(c2)OC)OC)CC1OCCC1
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c(=O)n(c2=O)CC1CCCO1
• InChI: InChI=1S/C15H18N2O5/c1-20-12-6-10-11(7-13(12)21-2)16-15(19)17(14(10)18)8-9-4-3-5-22-9/h6-7,9H,3-5,8H2,1-2H3,(H,16,19)
• InChIKey: JFVALTCBEXDZPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-3-(oxolan-2-ylmethyl)-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 6,7-dimethoxy-3-(oxolan-2-ylmethyl)-1H-quinazoline-2,4-dione

Database IDs

• PubChem SID: 164278457
• PubChem CID: 15995772

CALCULATED PROPERTIES

• Acid pKa: 11.436117
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7238697
• LogD (pH = 7.4): 1.7238321
• Log P: 1.7238702
• Molar Refractivity: 79.8539 cm^3
• Polarizability: 29.781467 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds