3-{14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl}propanamide

• ChemBase ID: 227639
• Molecular Formular: C21H18N4O2
• Molecular Mass: 358.39322
• Monoisotopic Mass: 358.14297584
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1c2ccccc2c2c1c1nc3ccccc3c(=O)n1CC2
• InChI: InChI=1S/C21H18N4O2/c22-18(26)10-12-24-17-8-4-2-5-13(17)14-9-11-25-20(19(14)24)23-16-7-3-1-6-15(16)21(25)27/h1-8H,9-12H2,(H2,22,26)
• InChIKey: OFFWLJPSRKWXOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{14-oxo-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl}propanamide
• IUPAC Traditional name: 3-{14-oxo-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl}propanamide

Database IDs

• PubChem SID: 164283549
• PubChem CID: 71754763

CALCULATED PROPERTIES

• Acid pKa: 15.7907095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0414965
• LogD (pH = 7.4): 2.0416698
• Log P: 2.0416722
• Molar Refractivity: 104.7336 cm^3
• Polarizability: 39.44974 Å^3
• Polar Surface Area: 80.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds