N-[2-(6,7-dimethoxy-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 227678
• Molecular Formular: C21H21N3O6
• Molecular Mass: 411.40794
• Monoisotopic Mass: 411.14303541
• SMILES: c1(=O)c2c(nc(n1CCNC(=O)c1cc3c(OCO3)cc1)C)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)nc(n(c2=O)CCNC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H21N3O6/c1-12-23-15-10-18(28-3)17(27-2)9-14(15)21(26)24(12)7-6-22-20(25)13-4-5-16-19(8-13)30-11-29-16/h4-5,8-10H,6-7,11H2,1-3H3,(H,22,25)
• InChIKey: UGTWLVCPZYLPMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6,7-dimethoxy-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide

Database IDs

• PubChem SID: 164283588
• PubChem CID: 71754801

CALCULATED PROPERTIES

• Acid pKa: 14.602496
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.179629
• LogD (pH = 7.4): 1.1810268
• Log P: 1.1810447
• Molar Refractivity: 109.044 cm^3
• Polarizability: 40.527588 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