1'-(3-methylbutyl)-1',2',3,4-tetrahydrospiro[1,3-benzoxazine-2,3'-indole]-2',4-dione

• ChemBase ID: 217844
• Molecular Formular: C20H20N2O3
• Molecular Mass: 336.3844
• Monoisotopic Mass: 336.14739251
• SMILES: C12(NC(=O)c3c(O2)cccc3)C(=O)N(c2c1cccc2)CCC(C)C
• Canonical SMILES: CC(CCN1c2ccccc2C2(C1=O)NC(=O)c1c(O2)cccc1)C
• InChI: InChI=1S/C20H20N2O3/c1-13(2)11-12-22-16-9-5-4-8-15(16)20(19(22)24)21-18(23)14-7-3-6-10-17(14)25-20/h3-10,13H,11-12H2,1-2H3,(H,21,23)
• InChIKey: PQLVHEXUHZFJLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(3-methylbutyl)-1',2',3,4-tetrahydrospiro[1,3-benzoxazine-2,3'-indole]-2',4-dione
• IUPAC Traditional name: 1'-(3-methylbutyl)-3H-spiro[1,3-benzoxazine-2,3'-indole]-2',4-dione

Database IDs

• PubChem SID: 164273754
• PubChem CID: 16407835

CALCULATED PROPERTIES

• Acid pKa: 9.879258
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.72141
• LogD (pH = 7.4): 3.7201521
• Log P: 3.7214262
• Molar Refractivity: 93.9773 cm^3
• Polarizability: 36.0508 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds