N-(4-ethylphenyl)-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: 217161
• Molecular Formular: C28H21N3O3
• Molecular Mass: 447.48464
• Monoisotopic Mass: 447.15829155
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)Nc1ccc(cc1)CC)ccn4)cccc3
• Canonical SMILES: CCc1ccc(cc1)NC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C28H21N3O3/c1-2-17-7-9-18(10-8-17)30-25(32)16-34-19-11-12-24-23(15-19)21-13-14-29-26-20-5-3-4-6-22(20)28(33)31(24)27(21)26/h3-15H,2,16H2,1H3,(H,30,32)
• InChIKey: STSCCBFAKDIYCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-ethylphenyl)-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-(4-ethylphenyl)-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: 164273071
• PubChem CID: 16407274

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 12.660456
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.8167753
• LogD (pH = 7.4): 4.8195925
• Log P: 4.8196306
• Molar Refractivity: 130.4296 cm^3
• Polarizability: 53.108196 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 5

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds