N-(2-methylpropyl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,13-heptaene-12-carboxamide

• ChemBase ID: 187402
• Molecular Formular: C19H16N2O3
• Molecular Mass: 320.34194
• Monoisotopic Mass: 320.11609238
• SMILES: c12c3c(ccc1C(=O)c1c(c2on3)cccc1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1ccc2c3c1noc3c1c(C2=O)cccc1)C
• InChI: InChI=1S/C19H16N2O3/c1-10(2)9-20-19(23)14-8-7-13-15-16(14)21-24-18(15)12-6-4-3-5-11(12)17(13)22/h3-8,10H,9H2,1-2H3,(H,20,23)
• InChIKey: DTKNGTXYJNPQOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.0^2,^7.0^1^3,^1^6]hexadeca-1(16),2(7),3,5,9,11,13-heptaene-12-carboxamide
• IUPAC Traditional name: N-(2-methylpropyl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.0^2,^7.0^1^3,^1^6]hexadeca-1(16),2(7),3,5,9,11,13-heptaene-12-carboxamide

Database IDs

• PubChem SID: 164243312
• PubChem CID: 3849272

CALCULATED PROPERTIES

• Acid pKa: 13.9545145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0850713
• LogD (pH = 7.4): 3.0850713
• Log P: 3.0850716
• Molar Refractivity: 90.8287 cm^3
• Polarizability: 36.34658 Å^3
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds