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

• ChemBase ID: 669755
• Molecular Formular: C17H16N4O2S
• Molecular Mass: 340.39954
• Monoisotopic Mass: 340.09939677
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N(Cc1c(nns1)C)C
• Canonical SMILES: CN(C(=O)c1cn2CCc3c2c(c1=O)ccc3)Cc1snnc1C
• InChI: InChI=1S/C17H16N4O2S/c1-10-14(24-19-18-10)9-20(2)17(23)13-8-21-7-6-11-4-3-5-12(15(11)21)16(13)22/h3-5,8H,6-7,9H2,1-2H3
• InChIKey: CRNWYHVUCHPYIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6304228
• LogD (pH = 7.4): 1.6304238
• Log P: 1.6304238
• Molar Refractivity: 93.5392 cm^3
• Polarizability: 34.00922 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.6
• LOG S: -2.48
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 3