6-(4-butylphenyl)-2-methyl-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15)-tetraen-16-one

• ChemBase ID: 206467
• Molecular Formular: C25H27NO3
• Molecular Mass: 389.48678
• Monoisotopic Mass: 389.19909373
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)OCN(C1)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)c2c1CCC2
• InChI: InChI=1S/C25H27NO3/c1-3-4-6-17-9-11-19(12-10-17)26-14-18-13-22-20-7-5-8-21(20)25(27)29-24(22)16(2)23(18)28-15-26/h9-13H,3-8,14-15H2,1-2H3
• InChIKey: IEKQQSHBUSQDAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-butylphenyl)-2-methyl-4,17-dioxa-6-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1,3(8),9,11(15)-tetraen-16-one
• IUPAC Traditional name: 6-(4-butylphenyl)-2-methyl-4,17-dioxa-6-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1,3(8),9,11(15)-tetraen-16-one

Database IDs

• PubChem SID: 164262377
• PubChem CID: 1775648

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.433118
• LogD (pH = 7.4): 6.433118
• Log P: 6.433118
• Molar Refractivity: 115.2168 cm^3
• Polarizability: 43.908543 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds