N-(2H-1,3-benzodioxol-5-ylmethyl)-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: 217010
• Molecular Formular: C28H19N3O5
• Molecular Mass: 477.46756
• Monoisotopic Mass: 477.13247072
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCc1cc2c(OCO2)cc1)ccn4)cccc3
• Canonical SMILES: O=C(COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H19N3O5/c32-25(30-13-16-5-8-23-24(11-16)36-15-35-23)14-34-17-6-7-22-21(12-17)19-9-10-29-26-18-3-1-2-4-20(18)28(33)31(22)27(19)26/h1-12H,13-15H2,(H,30,32)
• InChIKey: QYIJAHZWSXYQIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-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-(2H-1,3-benzodioxol-5-ylmethyl)-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: 164272920
• PubChem CID: 16407153

CALCULATED PROPERTIES

• Acid pKa: 13.8055315
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.1889234
• LogD (pH = 7.4): 3.1917424
• Log P: 3.1917787
• Molar Refractivity: 129.6085 cm^3
• Polarizability: 53.73483 Å^3
• Polar Surface Area: 91.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds