N-methyl-9-oxo-N-[1-(1,3-thiazol-2-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

• ChemBase ID: 315385
• Molecular Formular: C18H17N3O2S
• Molecular Mass: 339.41148
• Monoisotopic Mass: 339.1041478
• SMILES: c1(C(=O)N(C(c2nccs2)C)C)c(=O)c2c3n(c1)CCc3ccc2
• Canonical SMILES: CN(C(=O)c1cn2CCc3c2c(c1=O)ccc3)C(c1nccs1)C
• InChI: InChI=1S/C18H17N3O2S/c1-11(17-19-7-9-24-17)20(2)18(23)14-10-21-8-6-12-4-3-5-13(15(12)21)16(14)22/h3-5,7,9-11H,6,8H2,1-2H3
• InChIKey: DKEOHVFDWCRACX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-9-oxo-N-[1-(1,3-thiazol-2-yl)ethyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• IUPAC Traditional name: N-methyl-9-oxo-N-[1-(1,3-thiazol-2-yl)ethyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• Synonyms: N-methyl-6-oxo-N-[1-(1,3-thiazol-2-yl)ethyl]-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0784328
• LogD (pH = 7.4): 2.078598
• Log P: 2.0786002
• Molar Refractivity: 93.8949 cm^3
• Polarizability: 34.91092 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.07
• LOG S: -2.92
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 3