2-({19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)-N-propylacetamide

• ChemBase ID: 217138
• Molecular Formular: C23H19N3O3
• Molecular Mass: 385.41526
• Monoisotopic Mass: 385.14264148
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCCC)ccn4)cccc3
• Canonical SMILES: CCCNC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C23H19N3O3/c1-2-10-24-20(27)13-29-14-7-8-19-18(12-14)16-9-11-25-21-15-5-3-4-6-17(15)23(28)26(19)22(16)21/h3-9,11-12H,2,10,13H2,1H3,(H,24,27)
• InChIKey: SKSMVBFCDHXKCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)-N-propylacetamide
• IUPAC Traditional name: 2-({19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)-N-propylacetamide

Database IDs

• PubChem SID: 164273048
• PubChem CID: 8016539

CALCULATED PROPERTIES

• Acid pKa: 15.075744
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7205472
• LogD (pH = 7.4): 2.7233665
• Log P: 2.7234025
• Molar Refractivity: 108.5016 cm^3
• Polarizability: 45.410713 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds