N-(3-acetylphenyl)-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: 217483
• Molecular Formular: C28H19N3O4
• Molecular Mass: 461.46816
• Monoisotopic Mass: 461.1375561
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)Nc1cc(C(=O)C)ccc1)ccn4)cccc3
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)C)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C28H19N3O4/c1-16(32)17-5-4-6-18(13-17)30-25(33)15-35-19-9-10-24-23(14-19)21-11-12-29-26-20-7-2-3-8-22(20)28(34)31(24)27(21)26/h2-14H,15H2,1H3,(H,30,33)
• InChIKey: PFPJUCSRWKCSRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetylphenyl)-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-acetylphenyl)-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: 164273393
• PubChem CID: 16407506

CALCULATED PROPERTIES

• Acid pKa: 12.462012
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4164329
• LogD (pH = 7.4): 3.4192483
• Log P: 3.4192882
• Molar Refractivity: 131.1902 cm^3
• Polarizability: 53.18897 Å^3
• Polar Surface Area: 90.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds