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-(oxolan-2-ylmethyl)propanamide

• ChemBase ID: 217379
• Molecular Formular: C26H23N3O4
• Molecular Mass: 441.47852
• Monoisotopic Mass: 441.16885623
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCC1OCCC1)C)ccn4)cccc3
• Canonical SMILES: CC(C(=O)NCC1CCCO1)Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C26H23N3O4/c1-15(25(30)28-14-17-5-4-12-32-17)33-16-8-9-22-21(13-16)19-10-11-27-23-18-6-2-3-7-20(18)26(31)29(22)24(19)23/h2-3,6-11,13,15,17H,4-5,12,14H2,1H3,(H,28,30)
• InChIKey: SNFQBHRFUKTLQS-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-(oxolan-2-ylmethyl)propanamide
• 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-(oxolan-2-ylmethyl)propanamide

Database IDs

• PubChem SID: 164273289
• PubChem CID: 16407428

CALCULATED PROPERTIES

• Acid pKa: 14.0647545
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.828591
• LogD (pH = 7.4): 2.8313897
• Log P: 2.8314254
• Molar Refractivity: 121.9776 cm^3
• Polarizability: 50.86551 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds