2-{[13,13-dimethyl-6-(2-methylprop-2-en-1-yl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1(10),2,4,8-tetraen-5-yl]sulfanyl}acetamide

• ChemBase ID: 185491
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: n1(c(nc2c(c1=O)cc1c(n2)CC(OC1)(C)C)SCC(=O)N)CC(=C)C
• Canonical SMILES: CC(=C)Cn1c(SCC(=O)N)nc2c(c1=O)cc1c(n2)CC(OC1)(C)C
• InChI: InChI=1S/C18H22N4O3S/c1-10(2)7-22-16(24)12-5-11-8-25-18(3,4)6-13(11)20-15(12)21-17(22)26-9-14(19)23/h5H,1,6-9H2,2-4H3,(H2,19,23)
• InChIKey: IQPZNSVPNVHUMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[13,13-dimethyl-6-(2-methylprop-2-en-1-yl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.0^3,^8]tetradeca-1(10),2,4,8-tetraen-5-yl]sulfanyl}acetamide
• IUPAC Traditional name: 2-{[13,13-dimethyl-6-(2-methylprop-2-en-1-yl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.0^3,^8]tetradeca-1(10),2,4,8-tetraen-5-yl]sulfanyl}acetamide

Database IDs

• PubChem SID: 164241401
• PubChem CID: 4417096

CALCULATED PROPERTIES

• Acid pKa: 15.223663
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7247797
• LogD (pH = 7.4): 1.7247806
• Log P: 1.7247806
• Molar Refractivity: 103.2175 cm^3
• Polarizability: 38.326786 Å^3
• Polar Surface Area: 97.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds