(8S)-2-(2-ethoxyphenyl)-6-(furan-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 203280
• Molecular Formular: C27H25N3O4
• Molecular Mass: 455.5051
• Monoisotopic Mass: 455.1845063
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1occc1)c1c([nH]3)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccco1
• InChI: InChI=1S/C27H25N3O4/c1-2-33-23-12-6-4-10-19(23)26-25-20(18-9-3-5-11-21(18)28-25)14-22-27(32)29(16-24(31)30(22)26)15-17-8-7-13-34-17/h3-13,22,26,28H,2,14-16H2,1H3/t22-,26?/m0/s1
• InChIKey: MMLZCFZOEPXQOE-CHQVSRGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2-ethoxyphenyl)-6-(furan-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-2-(2-ethoxyphenyl)-6-(furan-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164259190
• PubChem CID: 16400647

CALCULATED PROPERTIES

• Acid pKa: 15.167768
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9999633
• LogD (pH = 7.4): 2.9999633
• Log P: 2.9999633
• Molar Refractivity: 126.53 cm^3
• Polarizability: 49.777443 Å^3
• Polar Surface Area: 78.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds