N-benzyl-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: 217003
• Molecular Formular: C27H19N3O3
• Molecular Mass: 433.45806
• Monoisotopic Mass: 433.14264148
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCc1ccccc1)ccn4)cccc3
• Canonical SMILES: O=C(COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)NCc1ccccc1
• InChI: InChI=1S/C27H19N3O3/c31-24(29-15-17-6-2-1-3-7-17)16-33-18-10-11-23-22(14-18)20-12-13-28-25-19-8-4-5-9-21(19)27(32)30(23)26(20)25/h1-14H,15-16H2,(H,29,31)
• InChIKey: VSRJYSQAGXZNCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-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-benzyl-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: 164272913
• PubChem CID: 16407146

CALCULATED PROPERTIES

• Acid pKa: 14.189674
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5656898
• LogD (pH = 7.4): 3.568509
• Log P: 3.5685453
• Molar Refractivity: 123.8416 cm^3
• Polarizability: 51.35302 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds