N-(3-methylbutyl)-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)acetamide

• ChemBase ID: 217506
• Molecular Formular: C25H23N3O3
• Molecular Mass: 413.46842
• Monoisotopic Mass: 413.17394161
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCCC(C)C)ccn4)cccc3
• Canonical SMILES: CC(CCNC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)C
• InChI: InChI=1S/C25H23N3O3/c1-15(2)9-11-26-22(29)14-31-16-7-8-21-20(13-16)18-10-12-27-23-17-5-3-4-6-19(17)25(30)28(21)24(18)23/h3-8,10,12-13,15H,9,11,14H2,1-2H3,(H,26,29)
• InChIKey: IJONXJYHDDKPGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylbutyl)-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
• IUPAC Traditional name: N-(3-methylbutyl)-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: 164273416
• PubChem CID: 8016800

CALCULATED PROPERTIES

• Acid pKa: 15.16888
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4521348
• LogD (pH = 7.4): 3.4549541
• Log P: 3.4549904
• Molar Refractivity: 117.6512 cm^3
• Polarizability: 49.104195 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds