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)-N-(2-phenylethyl)acetamide

• ChemBase ID: 217474
• Molecular Formular: C28H21N3O3
• Molecular Mass: 447.48464
• Monoisotopic Mass: 447.15829155
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCCc1ccccc1)ccn4)cccc3
• Canonical SMILES: O=C(COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)NCCc1ccccc1
• InChI: InChI=1S/C28H21N3O3/c32-25(29-14-12-18-6-2-1-3-7-18)17-34-19-10-11-24-23(16-19)21-13-15-30-26-20-8-4-5-9-22(20)28(33)31(24)27(21)26/h1-11,13,15-16H,12,14,17H2,(H,29,32)
• InChIKey: HGXZBMUJRXHMPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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)-N-(2-phenylethyl)acetamide
• IUPAC Traditional name: 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)-N-(2-phenylethyl)acetamide

Database IDs

• PubChem SID: 164273384
• PubChem CID: 16407500

CALCULATED PROPERTIES

• Acid pKa: 15.105911
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.854351
• LogD (pH = 7.4): 3.8571703
• Log P: 3.8572066
• Molar Refractivity: 128.5966 cm^3
• Polarizability: 53.20208 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds