N-(3-ethoxypropyl)-3-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

• ChemBase ID: 203652
• Molecular Formular: C26H28N4O4
• Molecular Mass: 460.52492
• Monoisotopic Mass: 460.2110554
• SMILES: [C@]12(N(C(=O)N(C1=O)c1cc(C(=O)NCCCOCC)ccc1)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CCOCCCNC(=O)c1cccc(c1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C26H28N4O4/c1-3-34-15-7-13-27-23(31)17-8-6-9-18(16-17)30-24(32)26(2)22-20(12-14-29(26)25(30)33)19-10-4-5-11-21(19)28-22/h4-6,8-11,16,28H,3,7,12-15H2,1-2H3,(H,27,31)/t26-/m0/s1
• InChIKey: ZSUQTXATBZKIGW-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-ethoxypropyl)-3-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide
• IUPAC Traditional name: N-(3-ethoxypropyl)-3-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

Database IDs

• PubChem SID: 164259562
• PubChem CID: 16400849

CALCULATED PROPERTIES

• Acid pKa: 14.394604
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5270452
• LogD (pH = 7.4): 2.5270455
• Log P: 2.5270455
• Molar Refractivity: 128.5945 cm^3
• Polarizability: 49.838238 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds