N-(2-methoxyethyl)-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-nonaene-10-carboxamide

• ChemBase ID: 217519
• Molecular Formular: C22H17N3O3
• Molecular Mass: 371.38868
• Monoisotopic Mass: 371.12699142
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NCCOC)cccc3
• Canonical SMILES: COCCNC(=O)c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O
• InChI: InChI=1S/C22H17N3O3/c1-28-11-10-23-21(26)17-12-16-13-6-4-5-9-18(13)25-20(16)19(24-17)14-7-2-3-8-15(14)22(25)27/h2-9,12H,10-11H2,1H3,(H,23,26)
• InChIKey: UGOULPOSCLJGAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-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-nonaene-10-carboxamide
• IUPAC Traditional name: N-(2-methoxyethyl)-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-nonaene-10-carboxamide

Database IDs

• PubChem SID: 164273429
• PubChem CID: 8016805

CALCULATED PROPERTIES

• Acid pKa: 15.050822
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5202177
• LogD (pH = 7.4): 2.520218
• Log P: 2.520218
• Molar Refractivity: 104.6089 cm^3
• Polarizability: 43.36786 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds