3-{[3-(2H-1,3-benzodioxol-5-yl)-2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl]oxy}-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one

• ChemBase ID: 220625
• Molecular Formular: C26H21N3O5
• Molecular Mass: 455.46204
• Monoisotopic Mass: 455.14812079
• SMILES: n1(c(=O)c2c(nc1C)ccc(c2)OC1C(=O)Nc2c(CC1)cccc2)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C1Nc2ccccc2CCC1Oc1ccc2c(c1)c(=O)n(c(n2)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H21N3O5/c1-15-27-21-9-8-18(34-23-10-6-16-4-2-3-5-20(16)28-25(23)30)13-19(21)26(31)29(15)17-7-11-22-24(12-17)33-14-32-22/h2-5,7-9,11-13,23H,6,10,14H2,1H3,(H,28,30)
• InChIKey: YKBUNUBLNSOVCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(2H-1,3-benzodioxol-5-yl)-2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl]oxy}-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one
• IUPAC Traditional name: 3-{[3-(2H-1,3-benzodioxol-5-yl)-2-methyl-4-oxoquinazolin-6-yl]oxy}-1,3,4,5-tetrahydro-1-benzazepin-2-one

Database IDs

• PubChem SID: 164276535
• PubChem CID: 42648630

CALCULATED PROPERTIES

• Acid pKa: 12.422018
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.7293355
• LogD (pH = 7.4): 3.729332
• Log P: 3.7293358
• Molar Refractivity: 126.3121 cm^3
• Polarizability: 47.17683 Å^3
• Polar Surface Area: 89.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds