4-(benzoyloxy)-5-[(benzoyloxy)methyl]-2-{5-[(2-ethoxy-2-oxoethyl)amino]-3-oxo-2,3-dihydro-1,2,4-triazin-2-yl}oxolan-3-yl benzoate

• ChemBase ID: 192491
• Molecular Formular: C33H30N4O10
• Molecular Mass: 642.6121
• Monoisotopic Mass: 642.19619318
• SMILES: n1(C2C(C(C(O2)COC(=O)c2ccccc2)OC(=O)c2ccccc2)OC(=O)c2ccccc2)c(=O)nc(cn1)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNc1cnn(c(=O)n1)C1OC(C(C1OC(=O)c1ccccc1)OC(=O)c1ccccc1)COC(=O)c1ccccc1
• InChI: InChI=1S/C33H30N4O10/c1-2-43-26(38)19-34-25-18-35-37(33(42)36-25)29-28(47-32(41)23-16-10-5-11-17-23)27(46-31(40)22-14-8-4-9-15-22)24(45-29)20-44-30(39)21-12-6-3-7-13-21/h3-18,24,27-29H,2,19-20H2,1H3,(H,34,36,42)
• InChIKey: OXYJAFBKBDZTEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzoyloxy)-5-[(benzoyloxy)methyl]-2-{5-[(2-ethoxy-2-oxoethyl)amino]-3-oxo-2,3-dihydro-1,2,4-triazin-2-yl}oxolan-3-yl benzoate
• IUPAC Traditional name: 4-(benzoyloxy)-5-[(benzoyloxy)methyl]-2-{5-[(2-ethoxy-2-oxoethyl)amino]-3-oxo-1,2,4-triazin-2-yl}oxolan-3-yl benzoate

Database IDs

• PubChem SID: 164248401
• PubChem CID: 3848949

CALCULATED PROPERTIES

• Acid pKa: 17.612673
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 4.9699135
• LogD (pH = 7.4): 4.9699135
• Log P: 4.9699135
• Molar Refractivity: 162.4403 cm^3
• Polarizability: 63.293205 Å^3
• Polar Surface Area: 171.49 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds