2-methyl-N-{9-methyl-10-oxo-2-oxa-4,9-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl}propanamide

• ChemBase ID: 226753
• Molecular Formular: C17H17N3O3
• Molecular Mass: 311.33518
• Monoisotopic Mass: 311.12699142
• SMILES: C1(=O)N(c2c(Oc3c1cc(NC(=O)C(C)C)cc3)nccc2)C
• Canonical SMILES: O=C(C(C)C)Nc1ccc2c(c1)C(=O)N(C)c1c(O2)nccc1
• InChI: InChI=1S/C17H17N3O3/c1-10(2)15(21)19-11-6-7-14-12(9-11)17(22)20(3)13-5-4-8-18-16(13)23-14/h4-10H,1-3H3,(H,19,21)
• InChIKey: ZJWXCDROSZSQAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{9-methyl-10-oxo-2-oxa-4,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl}propanamide
• IUPAC Traditional name: 2-methyl-N-{9-methyl-10-oxo-2-oxa-4,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl}propanamide

Database IDs

• PubChem SID: 164282663
• PubChem CID: 71753906

CALCULATED PROPERTIES

• Acid pKa: 14.000734
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.31423
• LogD (pH = 7.4): 2.3142552
• Log P: 2.3142557
• Molar Refractivity: 87.1112 cm^3
• Polarizability: 32.463375 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds