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-[3-(propan-2-yloxy)propyl]acetamide

• ChemBase ID: 217393
• Molecular Formular: C26H25N3O4
• Molecular Mass: 443.4944
• Monoisotopic Mass: 443.1845063
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCCCOC(C)C)ccn4)cccc3
• Canonical SMILES: CC(OCCCNC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)C
• InChI: InChI=1S/C26H25N3O4/c1-16(2)32-13-5-11-27-23(30)15-33-17-8-9-22-21(14-17)19-10-12-28-24-18-6-3-4-7-20(18)26(31)29(22)25(19)24/h3-4,6-10,12,14,16H,5,11,13,15H2,1-2H3,(H,27,30)
• InChIKey: PMTGXFHBQMNVRA-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-[3-(propan-2-yloxy)propyl]acetamide
• IUPAC Traditional name: N-(3-isopropoxypropyl)-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)acetamide

Database IDs

• PubChem SID: 164273303
• PubChem CID: 16407437

CALCULATED PROPERTIES

• Acid pKa: 15.123967
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.627584
• LogD (pH = 7.4): 2.6304033
• Log P: 2.6304393
• Molar Refractivity: 124.3053 cm^3
• Polarizability: 51.60377 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds