1-butyl-5-({6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl}methylidene)-1,3-diazinane-2,4,6-trione

• ChemBase ID: 201282
• Molecular Formular: C25H27N3O5
• Molecular Mass: 449.49898
• Monoisotopic Mass: 449.19507098
• SMILES: C1(=Cc2c(c3c(c4c5c(c3)CCCN5CCC4)oc2=O)C)C(=O)N(C(=O)NC1=O)CCCC
• Canonical SMILES: CCCCN1C(=O)NC(=O)C(=Cc2c(=O)oc3c(c2C)cc2c4c3CCCN4CCC2)C1=O
• InChI: InChI=1S/C25H27N3O5/c1-3-4-11-28-23(30)19(22(29)26-25(28)32)13-18-14(2)17-12-15-7-5-9-27-10-6-8-16(20(15)27)21(17)33-24(18)31/h12-13H,3-11H2,1-2H3,(H,26,29,32)
• InChIKey: OXNILVZGXRXCIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-5-({6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-5-yl}methylidene)-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 1-butyl-5-({6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-5-yl}methylidene)-1,3-diazinane-2,4,6-trione

Database IDs

• PubChem SID: 164257192
• PubChem CID: 3365602

CALCULATED PROPERTIES

• Acid pKa: 8.083754
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3104274
• LogD (pH = 7.4): 3.2360747
• Log P: 3.3168743
• Molar Refractivity: 124.2298 cm^3
• Polarizability: 46.25186 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Z/E
• Classification: Derivatives & analogs of Natural Compounds