N-{2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl}benzamide

• ChemBase ID: 184261
• Molecular Formular: C20H20N2O
• Molecular Mass: 304.3856
• Monoisotopic Mass: 304.15756327
• SMILES: n12c3c(c(c1C)C)ccc(c3CCC2)NC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Nc1ccc2c3c1CCCn3c(c2C)C
• InChI: InChI=1S/C20H20N2O/c1-13-14(2)22-12-6-9-17-18(11-10-16(13)19(17)22)21-20(23)15-7-4-3-5-8-15/h3-5,7-8,10-11H,6,9,12H2,1-2H3,(H,21,23)
• InChIKey: NHNBIWCIUPMGJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2,3-dimethyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-7-yl}benzamide
• IUPAC Traditional name: N-{2,3-dimethyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-7-yl}benzamide

Database IDs

• PubChem SID: 164240171
• PubChem CID: 42506425

CALCULATED PROPERTIES

• Acid pKa: 11.559985
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.585008
• LogD (pH = 7.4): 4.58498
• Log P: 4.5850086
• Molar Refractivity: 95.6762 cm^3
• Polarizability: 36.3563 Å^3
• Polar Surface Area: 34.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds