N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase ID: 221346
• Molecular Formular: C20H19N3O6
• Molecular Mass: 397.38136
• Monoisotopic Mass: 397.12738534
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H19N3O6/c1-26-16-6-13-14(7-17(16)27-2)22-10-23(20(13)25)9-19(24)21-8-12-3-4-15-18(5-12)29-11-28-15/h3-7,10H,8-9,11H2,1-2H3,(H,21,24)
• InChIKey: CIAWXDCUANUMGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamide

Database IDs

• PubChem SID: 164277256
• PubChem CID: 29147127

CALCULATED PROPERTIES

• Acid pKa: 14.145094
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.8749852
• LogD (pH = 7.4): 0.87549216
• Log P: 0.87549865
• Molar Refractivity: 103.9055 cm^3
• Polarizability: 38.903793 Å^3
• Polar Surface Area: 98.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds