6-(3-butoxypropyl)-2-(4-chlorophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 201683
• Molecular Formular: C27H30ClN3O3
• Molecular Mass: 479.9984
• Monoisotopic Mass: 479.19756952
• SMILES: N12C(C(=O)N(CC2=O)CCCOCCCC)Cc2c(C1c1ccc(cc1)Cl)[nH]c1c2cccc1
• Canonical SMILES: CCCCOCCCN1CC(=O)N2C(C1=O)Cc1c(C2c2ccc(cc2)Cl)[nH]c2c1cccc2
• InChI: InChI=1S/C27H30ClN3O3/c1-2-3-14-34-15-6-13-30-17-24(32)31-23(27(30)33)16-21-20-7-4-5-8-22(20)29-25(21)26(31)18-9-11-19(28)12-10-18/h4-5,7-12,23,26,29H,2-3,6,13-17H2,1H3
• InChIKey: BMYZGMZYLMSYSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-butoxypropyl)-2-(4-chlorophenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: 6-(3-butoxypropyl)-2-(4-chlorophenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164257593
• PubChem CID: 3601592

CALCULATED PROPERTIES

• Acid pKa: 15.169946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9570348
• LogD (pH = 7.4): 3.9570348
• Log P: 3.9570348
• Molar Refractivity: 132.902 cm^3
• Polarizability: 52.56524 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds