N-(4-acetamidophenyl)-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: 216840
• Molecular Formular: C28H20N4O4
• Molecular Mass: 476.4828
• Monoisotopic Mass: 476.14845514
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)Nc1ccc(NC(=O)C)cc1)ccn4)cccc3
• Canonical SMILES: O=C(Nc1ccc(cc1)NC(=O)C)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C28H20N4O4/c1-16(33)30-17-6-8-18(9-7-17)31-25(34)15-36-19-10-11-24-23(14-19)21-12-13-29-26-20-4-2-3-5-22(20)28(35)32(24)27(21)26/h2-14H,15H2,1H3,(H,30,33)(H,31,34)
• InChIKey: YMBIBNKVHKEKDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetamidophenyl)-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-acetamidophenyl)-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: 164272750
• PubChem CID: 16407029

CALCULATED PROPERTIES

• Acid pKa: 12.610742
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0964956
• LogD (pH = 7.4): 3.0993123
• Log P: 3.099351
• Molar Refractivity: 135.6504 cm^3
• Polarizability: 54.315174 Å^3
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds